lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2nc[nH]c21
InChIKey: SIQPXVQCUCHWDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 90600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 194.19, ALogP -0.18, HBA 4, HBD 2, PSA 83.54, QED 0.7
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: JUJQGTXZIQGMJE-FYWRMAATSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1CCCN(C)C
InChIKey: IDZNHGXBYKUAJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 484.6, ALogP 5.78, HBA 6, HBD 1, PSA 80.49, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: CCJCVFDNMOHXKD-FYWRMAATSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: JOXSTTNEVMTGKF-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: TYZROVQLWOKYKF-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Reversible inhibition of human MAO-B
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.35, ALogP 1.12, HBA 5, HBD 1, PSA 71.11, QED 0.89
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4cc5c(c(OCCN(C)C)c4)OCC5)cc3)c(C)c2)no1
InChIKey: UPTIAAUBTFAGBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.58, ALogP 5.15, HBA 7, HBD 1, PSA 89.72, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)N(CCN(C)C)CCO5)cc3)c(C)c2)no1
InChIKey: CLSGNFLCVLTDRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: MGMRIOLWEROPJY-FPACPZPDSA-N
Target: Cholecystokinin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01355
Assay: Antagonist activity at 125I-labeled CCK-33 in rat pancreas
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 535.6, ALogP 3.14, HBA 7, HBD 3, PSA 116.56, QED 0.37
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCCC1)C2.[I-]
InChIKey: PJUALTWRJIYAHC-LPOVJKNVSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity towards Muscarinic acetylcholine receptor M3 was determined in guinea pig ileum
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 358.5, ALogP 3.24, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): NC1(C(=O)O)CC1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Effective concentration which exhibit agonistic activity at metabotropic glutamate 4 receptor stably expressed in AV12 cells
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): C[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)CC1.[I-]
InChIKey: LVBIAEARUYKZRD-BOXHHOBZSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity towards Muscarinic acetylcholine receptor M3 was determined in guinea pig ileum
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 346.49, ALogP 3.24, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: RUQBAFIWHCWACH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.31, ALogP 1.28, HBA 9, HBD 2, PSA 112.09, QED 0.59
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(CN4CCOCC4)o3)nn12
InChIKey: GYPRVBBSXWSJFC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 2.39, HBA 10, HBD 1, PSA 112.53, QED 0.42
Compound (SMILES): C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: HOOSGZJRQIVJSZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.45, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: BUPXLNFYXPSBGC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 449.5, ALogP 3.18, HBA 10, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: VDRDKKLNMTZAMF-GHRIWEEISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: USQJGTQEUASCDF-QGOAFFKASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIKey: DMJNNHOOLUXYBV-PQTSNVLCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP -0.31, HBA 6, HBD 3, PSA 110.18, QED 0.56
Compound (SMILES): CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIKey: HVOOLKXFKGSNFT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.46, ALogP 3.36, HBA 10, HBD 3, PSA 136.43, QED 0.36
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)O)cc3)nn12
InChIKey: GWKPSJVVEIUIBY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP 2.43, HBA 9, HBD 2, PSA 133.45, QED 0.4
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccccc3)nn12
InChIKey: VVMOQQWICVMRIP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.92, QED 0.54
Compound (SMILES): O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
InChIKey: PHLBKPHSAVXXEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 371.87, ALogP 2.36, HBA 6, HBD 0, PSA 45.78, QED 0.69
Compound (SMILES): COc1ccc(Nc2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)cc1
InChIKey: YSARQOUDKLYUTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.38, ALogP 2.61, HBA 10, HBD 2, PSA 121.32, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)c(N4CCN(C)CC4)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: HVXDWPXMPDWBAE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 502.54, ALogP 2.68, HBA 11, HBD 2, PSA 130.88, QED 0.37
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1CCCc1ccccc1
InChIKey: UKNAWBIMMPPIBW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.49, ALogP 3.67, HBA 9, HBD 1, PSA 100.06, QED 0.43
Compound (SMILES): CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChIKey: NNYBQONXHNTVIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.36, ALogP 3.38, HBA 2, HBD 2, PSA 62.32, QED 0.91
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: NBQKINXMPLXUET-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in presence of 0.01% Triton X-100
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 481.51, ALogP 4.63, HBA 7, HBD 2, PSA 123, QED 0.29
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(O)cc3)nn12
InChIKey: NVZPXCAHWZJVHG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.4, ALogP 2.67, HBA 8, HBD 2, PSA 107.15, QED 0.5
Compound (SMILES): CCOc1ccccc1-c1nc2c3cnn(CCc4ccccc4)c3nc(N)n2n1
InChIKey: XYZIYVQZMNJYBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.46, ALogP 3.36, HBA 8, HBD 1, PSA 96.15, QED 0.47
Compound (SMILES): CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIKey: VRBKIVRKKCLPHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 470.02, ALogP 3.55, HBA 7, HBD 0, PSA 55.53, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(-c2nc3c4cnn(CCc5ccccc5)c4nc(N)n3n2)cc1
InChIKey: QXUUJXYXTIKCSF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.49, ALogP 2.91, HBA 10, HBD 1, PSA 122.45, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: GJFVCSIWUJNFMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.48, ALogP 3.65, HBA 10, HBD 2, PSA 124.4, QED 0.39
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: HHAOUXZZQFSSJV-FOWTUZBSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: URCPIVZAKGXXGX-LFENUTDDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha-7 (nAChR) in Xenopus Oocytes
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1712.9
Compound (SMILES): COc1ccc(C2NCCc3ccccc32)cc1
InChIKey: FSFZUYODRIULLG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 239.32, ALogP 2.93, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-PKNMDTBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]- DPDPE from delta opioid receptor in rat brain membrane
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CN(C)CCN(C)C(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: QDIDITZTHXPBSB-JQIJEIRASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.44, ALogP 3.04, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: UCMCIMRDJCGRNT-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1613.86
Compound (SMILES): CN(C)CCN(C)C(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OPLKWFZZUZVAEU-GHRIWEEISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 333.44, ALogP 3.04, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: IAVVJRZRDIWUJA-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: WJCNZQLZVWNLKY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 201.25, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: ITTZJEYXTVMDSM-FOWTUZBSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O
InChIKey: BZMKNPGKXJAIDV-VAWYXSNFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.56, ALogP 5.8, HBA 4, HBD 2, PSA 79.29, QED 0.55
Compound (SMILES): CN1CC[C@@H]2CCc3ccncc3[C@@H]21
InChIKey: ZZGFWRKTYORFQP-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 188.27, ALogP 2.02, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: MCZQOXNSCXTMMV-NKSUJDJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U 69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 786.86, ALogP -1.52, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: MZDYABXXPZNUCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 478.64, ALogP 4.47, HBA 5, HBD 2, PSA 80.81, QED 0.56
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
InChIKey: HALPINAQGOXQAN-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Tested for the binding affinity against HIV-2 Protease
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.47, ALogP 5.62, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: UCQSBGOFELXYIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24I
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 667.74, ALogP 6.52, HBA 8, HBD 2, PSA 97.6, QED 0.16
Compound (SMILES): CCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JOLJIIDDOBNFHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in A9 L cells.
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 281.42, ALogP 3.22, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Cc1c(C)c(C)c(C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)c(C)c1C
InChIKey: GLVGLEWNIBLSII-JMJHPKHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U 69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 839, ALogP -0.12, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CN(C)CCC1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OBCGRJKQZYJHMU-SFQUDFHCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 276.38, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(C)CCC1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: GVOLYPPAXQIHQQ-JQIJEIRASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 276.38, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Cc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: VNNPKITYMMVTIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity of [3H]-(R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the presence of 300 uM GTP-gamma-S
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 166.18, ALogP 0.09, HBA 5, HBD 1, PSA 63.31, QED 0.64
Compound (SMILES): CN1CCN(C(=O)C2=C/C(=C\c3ccncc3)c3ccccc32)CC1
InChIKey: VWJYXQWEMPOSAS-SAPNQHFASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 331.42, ALogP 2.79, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21
InChIKey: DSEJCLDJIFTPPH-FMIVXFBMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 9532.35 nM (pChEMBL 5.019999980926514)
Descriptors: MW 510.68, ALogP 5.56, HBA 4, HBD 0, PSA 67.65, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZFSHMYPYENGXAG-PMYVZMRKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U 69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 858.82, ALogP -0.97, HBA 10, HBD 10, PSA 301.24, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: YSZYFTORTNQDNC-NKSUJDJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U 69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 786.86, ALogP -1.52, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O
InChIKey: FGGYJWZYDAROFF-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Inhibition of bovine heart Phosphodiesterase 1A
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 498.57, ALogP 5.16, HBA 7, HBD 2, PSA 119.36, QED 0.29
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
InChIKey: OZGNYLLQHRPOBR-DHZHZOJOSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 287.41, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CC(=O)OC1CN2CCC1CC2
InChIKey: WRJPSSPFHGNBMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 4466 nM (pChEMBL 5.349999904632568)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CSc1c2c(nc(NC(=O)Cc3ccc(CC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIKey: PPKKSLWWZOBHPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 475.58, ALogP 4.37, HBA 9, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OMYFTZZTQULVGM-LDADJPATSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CN(C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12
InChIKey: BOTXZPXSICDQHE-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  21600 nM (pChEMBL 4.665999889373779)
Descriptors: MW 328.37, ALogP 2.12, HBA 6, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
InChIKey: FBQPGGIHOFZRGH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.49, ALogP 4.48, HBA 4, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCNc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
InChIKey: LFBRGRYXSNFOQV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 460.45, ALogP 2.61, HBA 11, HBD 2, PSA 133.63, QED 0.39
Compound (SMILES): CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: QXPNCZJTKXSGQY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Tested for antagonist concentration required to inhibit specific binding of [125I]leuprorelin to Leutinizing releasing hormone receptor in rat anterior pituitaries
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 665.77, ALogP 6.98, HBA 7, HBD 2, PSA 88.37, QED 0.17
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIKey: MFZWMTSUNYWVBU-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.49, ALogP 3.66, HBA 5, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2)n1C
InChIKey: VEQOALNAAJBPNY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP 1.48, HBA 3, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21
InChIKey: ZPMKQFOGINQDAM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.41, ALogP 4.18, HBA 1, HBD 0, PSA 23.06, QED 0.61
Compound (SMILES): NC(C(=O)O)c1ccc(P(=O)(O)O)cc1
InChIKey: JRQRKFDFHAPMGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist potency against cloned Metabotropic glutamate receptor 6 (mGluR-6).
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 231.14, ALogP -0.43, HBA 3, HBD 4, PSA 120.85, QED 0.52
Compound (SMILES): CN(C)CCNc1ccc(CO)c2sc3ccc(O)cc3c(=O)c12
InChIKey: YDQFGJFCLNZQJY-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.44, ALogP 2.59, HBA 6, HBD 3, PSA 72.8, QED 0.62
Compound (SMILES): CSc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
InChIKey: JEUBWTWZNZWFQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.48, ALogP 2.9, HBA 11, HBD 1, PSA 121.6, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)c3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: BUQOFLIIFITOQJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 698.8, ALogP 8.09, HBA 7, HBD 1, PSA 76.34, QED 0.16
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCO2
InChIKey: DFQLRIXABZAEHT-WYMLVPIESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing RAR-gamma receptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.4, ALogP 5.01, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: IRPSOMIAYKIXLG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.85, ALogP 3.62, HBA 7, HBD 1, PSA 86.92, QED 0.51
Compound (SMILES): c1ccc(CC2NCCc3ccccc32)cc1
InChIKey: YRYCIFUZSUMAAY-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to phencyclidine receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 223.32, ALogP 3.12, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: RNOHJNOPQBIUAQ-QCYKOXEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U 69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 769.86, ALogP -2.27, HBA 11, HBD 10, PSA 314.13, QED 0.06
Compound (SMILES): c1csc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: JUZZEWSCNBCFRL-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Torpedo californica
UniProt: P02710
Assay: Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes in presence of 100 uM carbachol by scintillation counting method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 249.42, ALogP 4.39, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): c1ccc(C2CNCc3ccccc32)cc1
InChIKey: OSZMNJRKIPAVOS-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.29, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CN(C/C=C\c1ccccc1)Cc1cccc2ccccc12
InChIKey: OZGNYLLQHRPOBR-FLIBITNWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.41, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: FJIKWRGCXUCUIG-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 335.19, ALogP 3.13, HBA 3, HBD 1, PSA 52.9, QED 0.87
Compound (SMILES): CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.31, ALogP 0.19, HBA 7, HBD 0, PSA 78.89, QED 0.73
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: AHCLBNDBOQTPGQ-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for Dopamine receptor D2 by displacement of [3H]-spiperone
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.91, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NKYZCEZHCWDFSL-QCYKOXEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U 69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 769.86, ALogP -2.27, HBA 11, HBD 10, PSA 314.13, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: SNPUAPGFHRJGOV-UAKCFMCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U 69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 774.9, ALogP -1.6, HBA 11, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@@H]21
InChIKey: RMZBFAYJNSPNBO-WCQYABFASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 227.12
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1
InChIKey: SSJYJFFFLMEYNY-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration against rat alpha3-beta4 nicotinic acetylcholine receptor
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 201.08
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
InChIKey: KVSKGMLNBAPGKH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.92, ALogP 4.93, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human cloned ERG channel expressed in chinese hamster CHO cells after 5 mins by patch clamp assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)cc1
InChIKey: ZHROATGUFVHNPC-LJXGPVSSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U 69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 782.9, ALogP -1.35, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: AHCLBNDBOQTPGQ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 365.91, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-DVTGEIKXSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: XSYGBVSQKPLETJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to displace [3H]-nisoxatine radioligand for the Norepinephrine transporter in rat brain
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
InChIKey: IDBPHNDTYPBSNI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro binding activity against opioid receptor kappa using [3H]EKC) as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 1.38, HBA 8, HBD 0, PSA 85.49, QED 0.61
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.43, ALogP 1.77, HBA 5, HBD 2, PSA 91.67, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
InChIKey: XSVMFMHYUFZWBK-NSHDSACASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of Swiss albino mouse RBC AChE after 30 mins by Ellman method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 250.34, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCCCNC(=O)Nc1ccccc1Cl
InChIKey: MCGQZPBZSRMELE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 767.37, ALogP 7.12, HBA 5, HBD 6, PSA 153.45, QED 0.07
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CN1CCOc2c(C(=O)NC[C@H]3CCCN3CCc3ccccc3)cc(Cl)cc21
InChIKey: ZIGNSANQGXWXBU-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.95, ALogP 3.61, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CN1CCOc2c(C(=O)NC[C@@H]3CCCN3CCc3ccccc3)cc(Cl)cc21
InChIKey: ZIGNSANQGXWXBU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 413.95, ALogP 3.61, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at high (~1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: BCEHBSKCWLPMDN-MGPLVRAMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as Tolbutamide 4'-hydroxylation after 60 mins
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 349.32, ALogP 2.18, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIKey: MBUVEWMHONZEQD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 381.91, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: STGKSWSPWGABMM-YNTMFAKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U 69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 775.89, ALogP -2.21, HBA 12, HBD 10, PSA 314.13, QED 0.06
Compound (SMILES): O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIKey: WIIZWVCIJKGZOK-RKDXNWHRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.13, ALogP 0.91, HBA 5, HBD 3, PSA 112.7, QED 0.41