lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(c1)SC(c1ccc(F)cc1)C(c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: PXQIHYPEOSFFBY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 1555 nM (pChEMBL 5.809999942779541)
Descriptors: MW 465.59, ALogP 6.36, HBA 5, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1
InChIKey: YOELZIQOLWZLQC-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 297.36, ALogP 3.86, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: WOZRCMBDSXXEAJ-RFQIPJPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.43, ALogP -0.55, HBA 8, HBD 3, PSA 134.63, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](OC(C)=O)[C@@H]2C(=O)NO)cc1
InChIKey: IISMJBOLNRKABL-JJXSEGSLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.46, ALogP 0.03, HBA 9, HBD 2, PSA 140.7, QED 0.37
Compound (SMILES): Oc1cccc(C2Sc3cc(O)ccc3OC2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: NAULYXADLNIEES-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: DDEDFIYGQWYHBZ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.45, ALogP 3.73, HBA 7, HBD 0, PSA 89.98, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enkephalin binding to Opioid receptor delta 1 in rat brain homogenates.
Measurement: Ki = 10.66 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1362.65
Compound (SMILES): C/C(=C\c1cc(C(=O)O)cs1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ZEDKEKWGCXBKCJ-NTEUORMPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity for retinoic acid receptor RXR alpha in transcriptional activation assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: DDMSNOUDIPYYBN-WYMLVPIESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity for retinoic acid receptor RXR alpha in transcriptional activation assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.52, ALogP 6.36, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCC(C)(C)C)[C@@]2(C)O1
InChIKey: XTJUWTNNWMPIHX-RTMXFVLSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 495.66, ALogP 3.12, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): C=C(C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: YBGIIBLAQDXGRC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 15238 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.25, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JPHUTKJINPEEPQ-DUXPYHPUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 91325 nM (pChEMBL 4.039999961853027)
Descriptors: MW 383.25, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): CCc1cc(O)cc2c1S[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: RQEDNNYPHPXBQP-PXJZQJOASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 491.65, ALogP 6.49, HBA 6, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C#CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: WIXVSIWFYYDDMJ-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki > 1362 nM (pChEMBL 5.866000175476074)
Descriptors: MW 224.31, ALogP 2.37, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(C)(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: BEMYQDIZJDCLPJ-AGCSASOPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 537.69, ALogP 3.69, HBA 8, HBD 3, PSA 131.39, QED 0.36
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: RLAXBRLFWGMJNW-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 531.65, ALogP 2.63, HBA 8, HBD 5, PSA 145.55, QED 0.36
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccc3)[C@H](O)[C@@]2(C)O1
InChIKey: LNJZALXQAMTQJQ-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 515.65, ALogP 2.93, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): CC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: LSAOZCAKUIANSQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 218.21, ALogP 0.31, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: FEXQCCZGFPBLFT-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 496.6, ALogP 1.21, HBA 9, HBD 4, PSA 157.41, QED 0.32
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(Cl)cc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: RSGSDAZRNVPOTK-FTJBHMTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OCC(F)(F)F)c2)C1
InChIKey: RMFLBNXQMNGIHR-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.35, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: YZZPBYXZHVCXOL-IZLXSDGUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OC)c2)C1
InChIKey: IOENUXNLWXMOQG-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: OPZKYIOCNPKDBN-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 214.31, ALogP 2.76, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: AWEQLLOTRXAUBW-UAHSCVOVSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 524.66, ALogP 1.82, HBA 9, HBD 3, PSA 134.63, QED 0.35
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(F)cc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YHHMXCKYOBTMCT-FTJBHMTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 516.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(Cl)c(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: LGFFULDKAUEYEY-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 3021 nM (pChEMBL 5.519999980926514)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: TXYRCYTZTKAKKO-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 531.65, ALogP 2.63, HBA 8, HBD 5, PSA 145.55, QED 0.36
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PiB from human amyloid beta (1-42) at 100 nM after 180 mins by liquid scintillation counter
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN(C)C)[C@H](O)[C@@]2(C)O1
InChIKey: GCRDVRAWSOROCY-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 482.62, ALogP 1.24, HBA 8, HBD 4, PSA 128.56, QED 0.43
Compound (SMILES): CN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: WTTCSLJBJDWDOC-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 1759 nM (pChEMBL 5.75)
Descriptors: MW 200.28, ALogP 2.37, HBA 2, HBD 0, PSA 27.03, QED 0.7
Compound (SMILES): N#Cc1cccc([C@@H]2CCCNC2)c1
InChIKey: RDRGDNFLGKTNOF-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 186.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: ZERKHSLFSIYYHD-UAHSCVOVSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 509.64, ALogP 2.91, HBA 8, HBD 3, PSA 131.39, QED 0.38
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(C)=O)c2)C1
InChIKey: BBRKEERFZOYHTK-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 245.37, ALogP 3.48, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(=O)OC)c2)C1
InChIKey: ZWNHEPFDYRKYSD-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki > 1285 nM (pChEMBL 5.890999794006348)
Descriptors: MW 261.36, ALogP 3.06, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(C)(=O)=O)c2)C1
InChIKey: AHSLTJCTFBJCMT-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 297.42, ALogP 2.61, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC(C)C)[C@H](O)[C@@]2(C)O1
InChIKey: JZKCJWMNZKVUJL-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 467.6, ALogP 2.34, HBA 7, HBD 4, PSA 125.32, QED 0.47
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: POFIKJKJPDPHTI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 284.38, ALogP 4.04, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CN1CCN(c2nc3ccccc3n3cccc23)CC1
InChIKey: JNWFHCVDXXIENW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of radiolabeled [3H]-Ketanserin ligand binding to 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 266.35, ALogP 2.24, HBA 4, HBD 0, PSA 23.78, QED 0.67
Compound (SMILES): CNc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: GGFYWXBSNMOKOK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Radiolabeling of ThT and Radioligand Binding Assay: Initial competitive binding studies using [3H]CG and synthetic Aβ(1-40) were conducted to determine if CG, ThS and ThT bound to the same site(s). It has been determined that ThS competed with [3H]CG for binding sites on Aβ(1-40), but ThT did not (see, e.g., FIG. 5). High specific activity [N-methyl-11C]BTA-1 (see Table 1) was then synthesized by methylation of BTA-0. Bindings studies were performed with [N-methyl-11C]BTA-1 and 200 nM Aβ(1-40) fibrils. The specific binding of [N-methyl-11C]BTA-1 was 70%. FIG. 5 (see the right panel) shows competition curves for Aβ sites by ThT, BTA-0, BTA-1, and BTA-2 using the [N-methyl-11C]BTA-1 binding assay. The Ki's were: 3.0±0.8 nM for BTA-2; 9.6±1.8 nM for BTA-1; 100±16 nM for BTA-0; and 1900±510 nM for ThT. Not only is the quaternary amine of ThT not necessary for binding to Aβ fibrils, it appears to decrease binding affinity as well.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 254.36, ALogP 4.31, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: HYKGLCSXVAAXNC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 254.36, ALogP 4.03, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(C)(C)C)[C@H](O)[C@@]2(C)O1
InChIKey: GMBIXEFMUOPBLX-RTMXFVLSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 495.66, ALogP 3.12, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]2(C)[C@H]1O
InChIKey: QLLTXTUYNDJZEM-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 451.56, ALogP 1.87, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN(C)C)[C@@]2(C)O1
InChIKey: JIXWXTSXGZSJQW-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 482.62, ALogP 1.24, HBA 8, HBD 4, PSA 128.56, QED 0.43
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(ccc(O)c3Cl)O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: QRDLPLOFYAWIKS-FTJBHMTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1COCc1ccccc1
InChIKey: ZTQQXSLWESVZAR-WKDCXCOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration for agonist activity at mu receptor was determined in guinea pig ileum
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.58, ALogP 4.05, HBA 4, HBD 2, PSA 75.79, QED 0.58
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC3CCCCC3)[C@H](O)[C@@]2(C)O1
InChIKey: RDUBCQLWDMGTNG-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 507.67, ALogP 3.26, HBA 7, HBD 4, PSA 125.32, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccc(F)cc2C1
InChIKey: ILXRQRZSIAELNE-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration for agonist activity at mu receptor was determined in guinea pig ileum
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.41, ALogP 2.6, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
InChIKey: KEECCEWTUVWFCV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.37, ALogP 1.72, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): C=CCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: JNAGEIMWCSOQKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.39, ALogP 3.21, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): CCCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: ASMVKSNPCVNVFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.4, ALogP 3.43, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C=O)c2)C1
InChIKey: UQOWIEJFNPPPBP-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 231.34, ALogP 3.09, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC)[C@H](O)[C@@]2(C)O1
InChIKey: MFZGSDFJDLJWIE-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.58, ALogP 2.09, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(ccc(O)c3F)O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YDQNHZBACNWIHI-FTJBHMTQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C1
InChIKey: HFJQAHIKNXSVRM-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.52, ALogP 4.35, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)c(Cl)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DPJBFJCLAIXZQN-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccccn3)[C@@]2(C)O1
InChIKey: KJWSWKJCUSIMQL-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 516.64, ALogP 2.32, HBA 8, HBD 4, PSA 138.21, QED 0.44
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)cc(Cl)c3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KDGZXHYYUFZJAA-VPUSJEBWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): Cc1cc(O)cc2c1O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: MKNABPHBCTZSIS-IZLXSDGUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccccc3)[C@@]2(C)O1
InChIKey: AAXYEBSQKCRPDZ-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 515.65, ALogP 2.93, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCC3CCCCC3)[C@@]2(C)O1
InChIKey: DJOLPWJHZINFGR-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 507.67, ALogP 3.26, HBA 7, HBD 4, PSA 125.32, QED 0.43
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for binding towards Dopamine receptor D2 using [3H]N-0437 as radioligand from rat striatal membrane
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1
InChIKey: CXRZQTPRIWKZAG-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration for agonist activity at mu receptor was determined in guinea pig ileum
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 324.42, ALogP 2.46, HBA 3, HBD 2, PSA 66.56, QED 0.91
Compound (SMILES): CCCN1CCC[C@@H](c2ccccc2)C1
InChIKey: BJGOULYFYANDMK-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCc1cccc([C@@H]2CCCN(CCC)C2)c1
InChIKey: SXCBTZZPBYWDRW-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 245.41, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C)c2)C1
InChIKey: MMNXTTQJJITNJJ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C#Cc1cccc([C@@H]2CCCN(CCC)C2)c1
InChIKey: PGAXGWGBGVJKJG-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 227.35, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(Br)c2)C1
InChIKey: YHPPFQXIQZIMOW-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.23, ALogP 4.04, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(SC)c2)C1
InChIKey: DQQBAKJEWKQXPD-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 249.42, ALogP 4, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccc(N)cc3)[C@@]2(C)O1
InChIKey: XGOPHIVBKUAMIV-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 530.66, ALogP 2.51, HBA 8, HBD 5, PSA 151.34, QED 0.29
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN3CCCCC3)[C@@]2(C)O1
InChIKey: SKSXASSXTOSPTG-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 522.68, ALogP 2.17, HBA 8, HBD 4, PSA 128.56, QED 0.4
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)cc1
InChIKey: LZVVYZMWHNBABR-BJKOFHAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 423.53, ALogP 5.01, HBA 6, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): COc1ccc(C2Sc3cc(O)ccc3OC2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DVAHOHVVLYMDAM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.63, ALogP 6.23, HBA 6, HBD 1, PSA 51.16, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN)[C@@]2(C)O1
InChIKey: FJXIZONPLCILLJ-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.56, ALogP 0.64, HBA 8, HBD 5, PSA 151.34, QED 0.39
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(-c3ccsc3)c2)C1
InChIKey: WKZQYOGJYMCSPM-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.46, ALogP 5, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCOC)[C@@]2(C)O1
InChIKey: ABSVJDSEPWWKHF-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 469.58, ALogP 1.33, HBA 8, HBD 4, PSA 134.55, QED 0.35
Compound (SMILES): CC1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)CC1
InChIKey: NJSJNSRAGFPCKF-WUFINQPMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 131.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 477.63, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCOC)[C@H](O)[C@@]2(C)O1
InChIKey: DHXAJBAYFHOCQQ-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 469.58, ALogP 1.33, HBA 8, HBD 4, PSA 134.55, QED 0.35
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(CC#N)c2)C1
InChIKey: RURTXDUFVIOALE-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 242.37, ALogP 3.34, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCNC3CCCCCC3)cc2)c1
InChIKey: HAPHHDHJYACFIS-URLMMPGGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.65, ALogP 6.76, HBA 6, HBD 3, PSA 70.95, QED 0.25
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: LDJWHJQMWPYZLV-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCC(C)C)[C@@]2(C)O1
InChIKey: ZBKSQQJSQLPWBZ-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 467.6, ALogP 2.34, HBA 7, HBD 4, PSA 125.32, QED 0.47
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCC)[C@@]2(C)O1
InChIKey: VTPXFLGJFIPVMM-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.58, ALogP 2.09, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: CABPHYRAHPMSMC-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.57, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CCCN1CCCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: NSTMABOREYEUNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.43, ALogP 3.82, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCOCC3)cc2)c1
InChIKey: YHGHMFOYFUPMEB-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatase reporter gene
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.57, ALogP 4.78, HBA 7, HBD 2, PSA 71.39, QED 0.54
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: SUPYJIZPADRWLK-WYEYVKMPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 564.72, ALogP 2.74, HBA 9, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): CCCN1CCC[C@@H](c2ccccc2OS(=O)(=O)C(F)(F)F)C1
InChIKey: IQMKIUFAVWKRQY-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: XHZMTTZICDAOHN-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: XHZMTTZICDAOHN-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): c1ccc([C@H]2C[C@@H]2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-MNOVXSKESA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell membranes
Measurement: Ki = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75