lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: OXTPOGAMUKLJIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 574.73, ALogP 6, HBA 7, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: PDCBHYYTMYMYBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 588.75, ALogP 6.39, HBA 7, HBD 1, PSA 70.84, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: PGHRDQIVQWNEGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 602.78, ALogP 6.78, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: NYSKQVVKHYVKTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 616.81, ALogP 7.17, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: JBVVLTRVHVGZEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 630.83, ALogP 7.56, HBA 7, HBD 1, PSA 70.84, QED 0.13
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: MDVLYACOLMKYAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 588.75, ALogP 6.39, HBA 7, HBD 1, PSA 70.84, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: DAQOTHBGIZARGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 602.78, ALogP 6.78, HBA 7, HBD 1, PSA 70.84, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: NHRHUIFWROFHGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 616.81, ALogP 7.17, HBA 7, HBD 1, PSA 70.84, QED 0.15
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: DDOHQRNJXWAFAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 630.83, ALogP 7.56, HBA 7, HBD 1, PSA 70.84, QED 0.13
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: LESFBJPJZADQHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 644.86, ALogP 7.95, HBA 7, HBD 1, PSA 70.84, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)cc(O)c12
InChIKey: VBAJECZQEAYMJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 618.78, ALogP 6.48, HBA 8, HBD 2, PSA 91.07, QED 0.16
Compound (SMILES): COc1cc(OCCCN2CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC2)cc2oc(-c3ccccc3)cc(=O)c12
InChIKey: JBXYRSPJNIZSAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 632.8, ALogP 6.78, HBA 8, HBD 1, PSA 80.07, QED 0.15
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12
InChIKey: LPFUNCKTPHEEPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 647.78, ALogP 6.68, HBA 9, HBD 1, PSA 113.98, QED 0.09
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: FOBBYTXDJVRRLB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC4 (627 to 1085) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 273.29, ALogP 1.07, HBA 4, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PYTOHIUBXSJKQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 264.32, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length N-terminal GST-tagged recombinant human HDAC11 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length N-terminal GST-tagged recombinant human HDAC11 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length N-terminal GST-tagged recombinant human HDAC11 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length N-terminal GST-tagged recombinant human HDAC11 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): NC1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1
InChIKey: ONQHIHGODGGUGU-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Binding affinity to Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells by surface plasmon resonance assay
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 397.5, ALogP 1.84, HBA 6, HBD 3, PSA 104.11, QED 0.61
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Inhibition of 5-HT5A receptor (unknown origin) by PDSP assay
Measurement: Ki = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1CCC(CN[C@H]2C3C4CC5C6C4CC3C6C52)CC1
InChIKey: OKCSFONJDXUZOU-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 257.42, ALogP 3.3, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MPBJQDFYALBXED-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 279.38, ALogP 2.44, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(Cc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MSTPNDDVMWUDFF-CAUKCHDASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT1A receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.37, ALogP 2.58, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): COc1ccc(CN(C)[C@H]2C3C4CC5C3C(=O)C3C5C4C32)cc1OC
InChIKey: LNTMHZZRTAQEJQ-CPVTZQMHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 339.44, ALogP 2.46, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CN(Cc1cccnc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: LKFSLMWAVKMONG-KPCGFGSOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 280.37, ALogP 1.84, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: IDXFKHDXIHNWAI-RAOGCBAWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of histamine H2 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 2.49, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): c1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: ZWCQZHOWEDKJBN-CAUKCHDASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic alpha1A receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.37, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): COc1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1OC
InChIKey: KNBHNNRMMAKKFI-SEDVZXITSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 5211 nM (pChEMBL 5.28000020980835)
Descriptors: MW 311.43, ALogP 2.94, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 2155 nM (pChEMBL 5.670000076293945)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 2119 nM (pChEMBL 5.670000076293945)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: CPLYGLAQLNAQOI-SEDVZXITSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of histamine H2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 341.45, ALogP 2.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: SGFPDDMJMPKKTB-RAOGCBAWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.4, ALogP 2.63, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: QQUOSDRKLSIRED-DKSPCFMDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 325.43, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: VNGQWOKKSKAESQ-RAOGCBAWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 265.4, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COc1ccc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc1OC
InChIKey: JHFKLSFCMAHSDK-LLOIJXFCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 325.45, ALogP 3.28, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: MJOVYQVAQIHDSE-DKSPCFMDSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of histamine H2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 3038 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.43, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1ccccn1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: YLVXPEMITKSDOS-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 3809 nM (pChEMBL 5.420000076293945)
Descriptors: MW 280.42, ALogP 2.7, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: CKFQOWSPJPMWEK-IINHSQADSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 3727 nM (pChEMBL 5.429999828338623)
Descriptors: MW 311.44, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: ZFZXJOHWFSRUAO-LLOIJXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 3.29, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CN(Cc1ccc2c(c1)OCO2)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: SSQDVMAIIMMISV-SEDVZXITSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.41, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O
InChIKey: DDIJQZRWMIFTHG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 2.68, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: PCMHOSYCWRRHTG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.5, ALogP 3.38, HBA 5, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VPARAVFFNOQZEG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DCKAOKXRHCMSPN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3nc4ccccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: UXTQDECOFADUAA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.51, ALogP 4.86, HBA 4, HBD 1, PSA 65.37, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: MPJDJGUFVOTTDY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12
InChIKey: OBJJCTFQGWCXGH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1
InChIKey: XOEYXHCZYQOOHV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.55, ALogP 4.8, HBA 4, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): O=C1N(Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: GFXQGGGPTWXAKG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 386.5, ALogP 4.04, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1ccccc1
InChIKey: OYVQUEIDYQCADD-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIKey: NBDZJHFQOKDBRI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membrane after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 4.76, HBA 3, HBD 0, PSA 39.07, QED 0.39
Compound (SMILES): O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1ccco1
InChIKey: DOBBIMQEYLMEOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane after 180 mins
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 329.36, ALogP 4.35, HBA 4, HBD 0, PSA 52.21, QED 0.4
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: JBLLRCOZJMVOAE-HSQYWUDLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 MPro
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RLIIGJWNLLPVGV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 531.66, ALogP 6.68, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: NAYZSSQGIKJDGG-PMERELPUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 570.69, ALogP 5.5, HBA 6, HBD 1, PSA 95.44, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: UFZMURFKAOEOKB-PMERELPUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 605.14, ALogP 6.16, HBA 6, HBD 1, PSA 95.44, QED 0.33
Compound (SMILES): CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FJAGYOZYOQUDEQ-HKBQPEDESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 584.72, ALogP 5.76, HBA 6, HBD 1, PSA 95.44, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: BZKHTWAGPLWPPO-LJAQVGFWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 572.73, ALogP 5.55, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: OKRZBWWJVVVKHT-PMERELPUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 569.71, ALogP 4.9, HBA 6, HBD 1, PSA 101.23, QED 0.41
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: YEGSATWQBXVWBX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 635.74, ALogP 6.81, HBA 8, HBD 1, PSA 89.05, QED 0.16
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: VQFDMIMZQWVEGS-DTALUSPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.77, ALogP 7.62, HBA 6, HBD 1, PSA 77.52, QED 0.14
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)C3CCCCC3)sc2-c2ccccc2)c1
InChIKey: RXDVRRLCEKEDMY-XIFFEERXSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin)
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 659.81, ALogP 8.32, HBA 6, HBD 3, PSA 117.62, QED 0.12
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)s1
InChIKey: LLWBBMHHXGZFEC-QNGWXLTQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin)
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 720.85, ALogP 8.85, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(F)ccc2C(=O)O)c(-c2ccccc2)s1
InChIKey: LVAQFNXQCURCMB-QNGWXLTQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin)
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c(-c2ccccc2)s1
InChIKey: FBNXJOLCDQNHSC-QNGWXLTQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin)
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 755.3, ALogP 9.51, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(C(=O)O)ccc2F)c(-c2ccccc2)s1
InChIKey: QBAYPOMGILPZDT-QNGWXLTQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin)
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: MIHAQLKAZGVBQZ-MJFWUJRASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 566.68, ALogP 2.25, HBA 7, HBD 2, PSA 125.12, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: CBIBCHQFCAJEHI-WUAPDDLWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 550.68, ALogP 2.55, HBA 6, HBD 2, PSA 115.89, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: MQTWTRJTQGLJQD-DDUISNTDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 527.6, ALogP 1.23, HBA 8, HBD 2, PSA 141.92, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: XUSGYCMAJIJBII-ULLKZFKOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 627.73, ALogP 2.3, HBA 9, HBD 2, PSA 157.5, QED 0.3
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: JJTKZZXKJLOOGG-UZIITKLFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.69, ALogP 2.13, HBA 8, HBD 2, PSA 148.91, QED 0.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIKey: ZULRMJWNHUYYOE-DYRPNGKOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 575.69, ALogP 2.43, HBA 7, HBD 2, PSA 139.68, QED 0.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: JHUGQHSVPSEAPO-FXXKCHFVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 513.6, ALogP 3.1, HBA 6, HBD 2, PSA 114.77, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: BIAWVZMEBADAPM-MJFWUJRASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2
InChIKey: CWXNEODDUDWHDU-WKRVVKTRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 588.67, ALogP 3.94, HBA 8, HBD 2, PSA 132.41, QED 0.35
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccc(N(C)C)cc2)nc1C
InChIKey: KOQVGOKQWDKPML-LICLKQGHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.43, ALogP 3.14, HBA 7, HBD 1, PSA 66.82, QED 0.5
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]Rauwolscine from human recombinant alpha2A-adrenoceptor expressed in MDCK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: OOTLBIRBZZTHQA-SZPBEECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 606.81, ALogP 4.57, HBA 10, HBD 2, PSA 139.96, QED 0.21
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: IPARVOCXYHGAKB-BNVDZZMOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 480.61, ALogP 1.88, HBA 9, HBD 3, PSA 122.89, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(co3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
InChIKey: QCQWCUMFGJQXIM-UOLLFOIHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 959.21, ALogP 4.29, HBA 18, HBD 4, PSA 245.78, QED 0.11
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1
InChIKey: AUKNZSATOILHNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 513.66, ALogP 4.57, HBA 5, HBD 1, PSA 65.7, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5ccccc54)CC3)CC2)ccn1
InChIKey: CSHNEQFLMBVIPC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.67, ALogP 5.26, HBA 6, HBD 1, PSA 65.7, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: UADYGGCZODNWRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.67, ALogP 2.93, HBA 9, HBD 1, PSA 96.41, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1sccc1C(=O)N(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: CTGSDVZVJSPCBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.65, ALogP 2.57, HBA 9, HBD 1, PSA 113.48, QED 0.54
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5CC4)CC3)CC2)ccn1
InChIKey: ROIWDPBJIDVJNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.62, ALogP 3.06, HBA 5, HBD 1, PSA 65.7, QED 0.75
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1
InChIKey: WXNHTAGZWUGZCQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 465.62, ALogP 3.41, HBA 5, HBD 1, PSA 65.7, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CCC2
InChIKey: PTPOPPWALKSUMU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.64, ALogP 3.42, HBA 6, HBD 1, PSA 74.93, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: BMWUIIPULBWCPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.64, ALogP 3.42, HBA 6, HBD 1, PSA 74.93, QED 0.69
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCNc5ccccc5C4)CC3)CC2)ccn1
InChIKey: NVORSIAIADQRIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.61, ALogP 2.89, HBA 6, HBD 2, PSA 77.73, QED 0.72
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1
InChIKey: STNAHDQLZLCSLS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.59, ALogP 3.02, HBA 5, HBD 1, PSA 65.7, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIKey: WAEWFNQGFKVNEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.6, ALogP 2.89, HBA 6, HBD 1, PSA 89.49, QED 0.73
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1
InChIKey: BYPZYWWDUSSBJF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.56, ALogP 2.97, HBA 5, HBD 1, PSA 65.7, QED 0.8
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1
InChIKey: MLBBOYBRPZGZGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.55, ALogP 3.11, HBA 5, HBD 1, PSA 65.7, QED 0.77
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIKey: VBAGFAWQNDYXGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 518.68, ALogP 3.55, HBA 6, HBD 1, PSA 70.63, QED 0.57
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1
InChIKey: NEPGOHXZJPYLLQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.66, ALogP 4.64, HBA 5, HBD 1, PSA 65.7, QED 0.55
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: FOBBYTXDJVRRLB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length GST-tagged recombinant human HDAC1 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 273.29, ALogP 1.07, HBA 4, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PYTOHIUBXSJKQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 264.32, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC8 expressed in baculovirus using Arg-His-Lys(Ac)-Lys(Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC10 (1 to 481) expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC10 (1 to 481) expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC10 (1 to 481) expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC10 (1 to 481) expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): NC1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1
InChIKey: ONQHIHGODGGUGU-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFY7
Assay: Binding affinity to full length Mycobacterium tuberculosis tRNA (guanine(37)-N1)-methyltransferase expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 397.5, ALogP 1.84, HBA 6, HBD 3, PSA 104.11, QED 0.61
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of histamine H2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1CCC(CN[C@H]2C3C4CC5C6C4CC3C6C52)CC1
InChIKey: OKCSFONJDXUZOU-CAUKCHDASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.42, ALogP 3.3, HBA 1, HBD 1, PSA 12.03, QED 0.82