lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
InChIKey: CXFSVKGROITHRY-TZMCWYRMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 264.76, ALogP 3.24, HBA 3, HBD 2, PSA 56.05, QED 0.86
Compound (SMILES): Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
InChIKey: CXFSVKGROITHRY-OCCSQVGLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 264.76, ALogP 3.24, HBA 3, HBD 2, PSA 56.05, QED 0.86
Compound (SMILES): Cc1c(N[C@@H]2CCCC[C@@]2(C)O)ccc(C#N)c1Cl
InChIKey: LRQSPCAZHXKTHC-UKRRQHHQSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 278.78, ALogP 3.63, HBA 3, HBD 2, PSA 56.05, QED 0.87
Compound (SMILES): Cc1c(N[C@@H]2COC[C@@]2(C)O)ccc(C#N)c1Cl
InChIKey: SNHUIUFMXNZBIZ-DGCLKSJQSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from mineralocorticoid receptor (unknown origin) expressed in HEK293 cell lysate incubated overnight by microbeta scintillation counting method
Measurement: Ki > 7010 nM (pChEMBL 5.1539998054504395)
Descriptors: MW 266.73, ALogP 2.08, HBA 4, HBD 2, PSA 65.28, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: IATYBUSZZPRTJB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.95, ALogP 5.33, HBA 3, HBD 1, PSA 62.82, QED 0.63
Compound (SMILES): C[S+]([O-])c1ccc(C(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl
InChIKey: RHDVACHZZPTRQB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glucose 6-phosphate dehydrogenase
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.95, ALogP 5.67, HBA 2, HBD 1, PSA 51.74, QED 0.57
Compound (SMILES): Cn1ccnc1-c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2s1
InChIKey: ZMZOKLZTXMCMNW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by tumor cell growth inhibition assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): CC1=[N+](c2ccccc2)C(=O)C(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)C=C1.Cl
InChIKey: BIEQEAYPFKISHJ-UHFFFAOYSA-O
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 538.56, ALogP 5.07, HBA 6, HBD 2, PSA 104.81, QED 0.25
Compound (SMILES): CNc1ccccc1C(=O)NCCn1ccc(=O)[nH]c1=O
InChIKey: KBGZUKXZFDPDRE-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Binding affinity to Magnetospirillum gryphiswaldense cereblon isoform 4 Y101F mutant by FRET assay
Measurement: Kd = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 288.31, ALogP 0.01, HBA 5, HBD 3, PSA 95.99, QED 0.72
Compound (SMILES): O=C1CCCC(=O)N1
InChIKey: KNCYXPMJDCCGSJ-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild type Magnetospirillum gryphiswaldense cereblon isoform 4 by Cheng-Prusoff equation analysis
Measurement: Ki = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 113.12, ALogP -0.19, HBA 2, HBD 1, PSA 46.17, QED 0.44
Compound (SMILES): Nc1ccccc1C(=O)NC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: STLIVDBKTZZSIE-XJYHXZFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortical MOR by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 716.8, ALogP -0.91, HBA 10, HBD 10, PSA 267.1, QED 0.12
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LAKSUAUWEZUBIP-XJYHXZFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillation counting method
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 658.76, ALogP 0.32, HBA 8, HBD 8, PSA 211.98, QED 0.17
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YKVOLRAZHSPPLC-XJYHXZFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 674.76, ALogP 0.03, HBA 9, HBD 9, PSA 232.21, QED 0.16
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WDUKUTHLCMMDRN-DGEZQFQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillation counting method
Measurement: Ki = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 697.79, ALogP 0.81, HBA 8, HBD 9, PSA 227.77, QED 0.13
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N2Cc3ccccc3C[C@H]2C(=O)N1
InChIKey: VGUHGLNGZHTTHJ-JVVMDBNWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 627.74, ALogP 1.48, HBA 8, HBD 6, PSA 174.09, QED 0.24
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N2Cc3cc(O)ccc3C[C@H]2C(=O)N1
InChIKey: WPLSZWJDKOAMGW-JVVMDBNWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 643.74, ALogP 1.18, HBA 9, HBD 7, PSA 194.32, QED 0.21
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccnc2)NC1=O
InChIKey: TXRSKBGAQTVJJY-CRNKYVSFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillation counting method
Measurement: Ki = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 659.74, ALogP -0.28, HBA 9, HBD 8, PSA 224.87, QED 0.16
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: BLASFSXXJLVBGD-CRNKYVSFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 659.74, ALogP -0.28, HBA 9, HBD 8, PSA 224.87, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PIOFOJDJMUUQDG-QYOOZWMWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillation counting method
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 667.77, ALogP -1.66, HBA 9, HBD 11, PSA 273.88, QED 0.08
Compound (SMILES): NC(=O)NCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MVJPYYSFLOKGFJ-QYOOZWMWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillation counting method
Measurement: Ki = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 668.75, ALogP -1.47, HBA 9, HBD 10, PSA 267.1, QED 0.13
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccncc1
InChIKey: BCVMAEDRAYTSDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 328.39, ALogP 1.77, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: HBRJQKKQLVXGLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 1.77, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1
InChIKey: KTIXCJUKKFEAAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 1.03, HBA 5, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1
InChIKey: IFIGWWUKPFOCDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.38, ALogP 0.42, HBA 6, HBD 1, PSA 74.25, QED 0.86
Compound (SMILES): O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIKey: AFEFYNVGNSQAFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 1.36, HBA 6, HBD 1, PSA 66.93, QED 0.83
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2ccco2)CC1)c1ccncc1
InChIKey: LSSBVLFIMZIWOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.37, ALogP 0.86, HBA 5, HBD 1, PSA 78.68, QED 0.88
Compound (SMILES): Cl.O=C(NCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: USVZGTQLVOQHII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 434.97, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): Cl.O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: BDGWDVARUQVWDY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 3.5, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): Cl.O=C(NCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
InChIKey: QVZPIFYZIPUAKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 360.46, ALogP 2.79, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccncc1
InChIKey: WDNDQOZENAFNKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 324.43, ALogP 2.02, HBA 4, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: QCYAVOCONNKJOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1
InChIKey: OWANOSLLDQVMDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: WQYZLMWFSUJAHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: ZRUUZUWBBNAYSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.44, ALogP 1.9, HBA 5, HBD 1, PSA 72.26, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
InChIKey: ZYZNWUMYTUWBBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 2.33, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C
InChIKey: KLSHYRCXYZZWFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.64, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccncc1
InChIKey: CIDKDKUJVXSHCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1
InChIKey: AFTMJYXQWBHMFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: FTNBTHGTRCIVAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1
InChIKey: QEVIFCJESGLVMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.33, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccncc1
InChIKey: KUVDBGQRAUIWGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: UEQGRPBCHZRURB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccncc1
InChIKey: RWGZMCSOYLKGIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 1.42, HBA 5, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccncc1
InChIKey: DGZNKZXCLRHNMR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 0.81, HBA 6, HBD 1, PSA 74.25, QED 0.79
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIKey: GQPZNEKXJZVZFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.46, ALogP 1.75, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): O=C(NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccncc1
InChIKey: CMFTVUACAMQFRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.4, ALogP 1.25, HBA 5, HBD 1, PSA 78.68, QED 0.8
Compound (SMILES): Cl.O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1
InChIKey: LXUIDLTYTUXEKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449, ALogP 4.26, HBA 4, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): Cl.O=C(NCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1
InChIKey: NWVQWEATHIBBPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.53, ALogP 3.89, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): Cl.O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
InChIKey: STUUZKYMAVLRTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Oc1cccc([C@H]2C[C@@H]3CC[C@H]2N3)c1
InChIKey: YBSIIWUTXMMWKC-MVWJERBFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 189.26, ALogP 2, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): OCc1cccc([C@H]2C[C@@H]3CC[C@H]2N3)c1
InChIKey: XNXRWSAXXLYNOY-YNEHKIRRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 203.28, ALogP 1.79, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Oc1cccc(C2=NCCCC2)c1
InChIKey: HBTBOBQHKUZUGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 175.23, ALogP 2.37, HBA 2, HBD 1, PSA 32.59, QED 0.7
Compound (SMILES): Cc1cccc(C2=NCCCC2)c1
InChIKey: BUUFQMSIVSLYGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 173.26, ALogP 2.97, HBA 1, HBD 0, PSA 12.36, QED 0.62
Compound (SMILES): c1ccc(C2=NCCCC2)cc1
InChIKey: XEJFZEYFXUTFPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 159.23, ALogP 2.66, HBA 1, HBD 0, PSA 12.36, QED 0.6
Compound (SMILES): Fc1cccc(C2=NCCCC2)c1
InChIKey: NDEYLYXEJFWGDB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 177.22, ALogP 2.8, HBA 1, HBD 0, PSA 12.36, QED 0.63
Compound (SMILES): Clc1cccc(C2=NCCCC2)c1
InChIKey: NJDRDZZUJLQOGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 193.68, ALogP 3.31, HBA 1, HBD 0, PSA 12.36, QED 0.65
Compound (SMILES): Brc1cccc(C2=NCCCC2)c1
InChIKey: IAPFRWYGZQXILQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 238.13, ALogP 3.42, HBA 1, HBD 0, PSA 12.36, QED 0.71
Compound (SMILES): Ic1cccc(C2=NCCCC2)c1
InChIKey: WWXZQSSSEUIZDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 285.13, ALogP 3.26, HBA 1, HBD 0, PSA 12.36, QED 0.7
Compound (SMILES): Brc1cc(Br)cc(C2=NCCCC2)c1
InChIKey: KKFHJNUEMBWTSM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 317.02, ALogP 4.18, HBA 1, HBD 0, PSA 12.36, QED 0.74
Compound (SMILES): Fc1cc(Br)cc(C2=NCCCC2)c1
InChIKey: MFIANXNGKGYYND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 256.12, ALogP 3.56, HBA 1, HBD 0, PSA 12.36, QED 0.73
Compound (SMILES): OCc1cc(F)cc(C2=NCCCC2)c1
InChIKey: CIDBGGRUVLVTTA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 207.25, ALogP 2.29, HBA 2, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: JEABWAOASJZMJP-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 402.93, ALogP 4.1, HBA 7, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)s1
InChIKey: DGNOUZUYIKVFRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 380.52, ALogP 3.71, HBA 7, HBD 1, PSA 57.18, QED 0.74
Compound (SMILES): Nc1ccc(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2-c2ccc(O)cc2)cc1
InChIKey: NIGZPNRQLRUEKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 410.43, ALogP 3.76, HBA 5, HBD 4, PSA 121.1, QED 0.34
Compound (SMILES): NC(=O)C(=O)NNC(=O)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(O)cc1
InChIKey: MEMAKQQENDHEAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.36, ALogP 0.63, HBA 6, HBD 6, PSA 179.3, QED 0.21
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(O)cc1
InChIKey: UVNIRRZVYICNNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.43, ALogP 3.17, HBA 6, HBD 6, PSA 156.44, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)c1sc(NCc2cncn2Cc2ccc(C#N)cc2)c(C#N)c1-c1ccc(Cl)cc1)C(=O)O
InChIKey: OMNAXBDNSNFYCJ-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 605.15, ALogP 5.6, HBA 9, HBD 3, PSA 143.83, QED 0.19
Compound (SMILES): CCOC(=O)c1sc(N=[N+]=[N-])c(C#N)c1-c1ccc(Cl)cc1
InChIKey: ZQFHEVQJIUQIRM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.77, ALogP 5.06, HBA 5, HBD 0, PSA 98.85, QED 0.34
Compound (SMILES): N#Cc1c(N=[N+]=[N-])sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIKey: OQPRGLZXYQAPRU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 304.72, ALogP 4.58, HBA 4, HBD 1, PSA 109.85, QED 0.51
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1sc(N=[N+]=[N-])c(C#N)c1-c1ccc(Cl)cc1
InChIKey: RLWMCTVGSFFJSM-ZDUSSCGKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 449.95, ALogP 4.91, HBA 7, HBD 1, PSA 127.95, QED 0.26
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(Cc2cncn2Cc2ccc(C#N)cc2)c2sc(C(=O)O)c(-c3ccc(Cl)cc3)c2C#N)cc1
InChIKey: NFHAGKFJPZENCA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 669.17, ALogP 7.08, HBA 10, HBD 1, PSA 147.55, QED 0.15
Compound (SMILES): N#Cc1c(NC(=O)Cc2c[nH]cn2)sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIKey: PNOXZYFYUYTSAQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.82, ALogP 3.54, HBA 5, HBD 3, PSA 118.87, QED 0.62
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1sc(N(Cc2cncn2Cc2ccc(C#N)cc2)C(=O)OC(C)(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: MCTONJSVTAANAV-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 719.29, ALogP 7.02, HBA 11, HBD 1, PSA 150.34, QED 0.15
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1sc(NCc2cncn2Cc2ccc(C#N)cc2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: VSWYGCPHPQYBIQ-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase using farnesyl pyrophosphate and Dansyl-GCVLS peptide after 15 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 619.17, ALogP 5.69, HBA 10, HBD 2, PSA 132.83, QED 0.19
Compound (SMILES): Oc1cccc([C@H]2C[C@@H]3CC[C@H]2N3)c1
InChIKey: YBSIIWUTXMMWKC-MVWJERBFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 189.26, ALogP 2, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): OCc1cccc([C@H]2C[C@@H]3CC[C@H]2N3)c1
InChIKey: XNXRWSAXXLYNOY-YNEHKIRRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 203.28, ALogP 1.79, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Oc1cccc(C2=NCCCC2)c1
InChIKey: HBTBOBQHKUZUGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 175.23, ALogP 2.37, HBA 2, HBD 1, PSA 32.59, QED 0.7
Compound (SMILES): OCc1cccc(C2=NCCCC2)c1
InChIKey: HDEHBUBBSWDVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACh receptor expressed in rat GH4C1 cells assessed as increase in current amplitudes after 2 to 3 days by patch clamp assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.26, ALogP 2.15, HBA 2, HBD 1, PSA 32.59, QED 0.76
Compound (SMILES): Cc1cccc(C2=NCCCC2)c1
InChIKey: BUUFQMSIVSLYGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 173.26, ALogP 2.97, HBA 1, HBD 0, PSA 12.36, QED 0.62
Compound (SMILES): c1ccc(C2=NCCCC2)cc1
InChIKey: XEJFZEYFXUTFPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 159.23, ALogP 2.66, HBA 1, HBD 0, PSA 12.36, QED 0.6
Compound (SMILES): Fc1cccc(C2=NCCCC2)c1
InChIKey: NDEYLYXEJFWGDB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 177.22, ALogP 2.8, HBA 1, HBD 0, PSA 12.36, QED 0.63
Compound (SMILES): Clc1cccc(C2=NCCCC2)c1
InChIKey: NJDRDZZUJLQOGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 193.68, ALogP 3.31, HBA 1, HBD 0, PSA 12.36, QED 0.65
Compound (SMILES): Brc1cccc(C2=NCCCC2)c1
InChIKey: IAPFRWYGZQXILQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.13, ALogP 3.42, HBA 1, HBD 0, PSA 12.36, QED 0.71
Compound (SMILES): Ic1cccc(C2=NCCCC2)c1
InChIKey: WWXZQSSSEUIZDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 285.13, ALogP 3.26, HBA 1, HBD 0, PSA 12.36, QED 0.7
Compound (SMILES): Brc1cc(Br)cc(C2=NCCCC2)c1
InChIKey: KKFHJNUEMBWTSM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 317.02, ALogP 4.18, HBA 1, HBD 0, PSA 12.36, QED 0.74
Compound (SMILES): Fc1cc(Br)cc(C2=NCCCC2)c1
InChIKey: MFIANXNGKGYYND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 256.12, ALogP 3.56, HBA 1, HBD 0, PSA 12.36, QED 0.73
Compound (SMILES): OCc1cc(F)cc(C2=NCCCC2)c1
InChIKey: CIDBGGRUVLVTTA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 207.25, ALogP 2.29, HBA 2, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): OCc1cccc(C2=NCCCC2)c1
InChIKey: HDEHBUBBSWDVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addition by beta counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 189.26, ALogP 2.15, HBA 2, HBD 1, PSA 32.59, QED 0.76
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccc4nc(-c5c(Cl)cccc5Cl)[nH]c4c3)o2)cc1
InChIKey: ICRPXSWLRUVPCF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diolein/oleyl-CoA as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 441.71, ALogP 6.91, HBA 4, HBD 1, PSA 67.6, QED 0.33
Compound (SMILES): CC(=O)Nc1ccccc1-c1ncc(N[C@@H](CO)c2ccccc2)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: PMGQABAWBRKCMZ-NDEPHWFRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 418.4 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.57, ALogP 5.7, HBA 5, HBD 4, PSA 102.93, QED 0.24
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)o1
InChIKey: BFKAQVYUXBBGHJ-UNOMPAQXSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.4, ALogP 4.37, HBA 7, HBD 1, PSA 135.48, QED 0.34
Compound (SMILES): Brc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIKey: DKZOWIRJGPDRCA-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii sPLA2 pre-incubated for 5 mins before DMPC substrate addition and measured after 45 mins
Measurement: IC50 = 24142 nM (pChEMBL 4.619999885559082)
Descriptors: MW 384.3, ALogP 6.4, HBA 3, HBD 0, PSA 25.5, QED 0.51
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(F)ccc3O)cc12
InChIKey: QXIOZIFTPMAING-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)O1
InChIKey: BCJHOOXOLNBHDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 95220 nM (pChEMBL 4.019999980926514)
Descriptors: MW 333.41, ALogP 1.95, HBA 5, HBD 1, PSA 75.87, QED 0.91
Compound (SMILES): O=C(c1cc(C2CCCN2c2ccc(F)cc2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1
InChIKey: RBDCBFMAYHQYIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as decrease in AKT phosphorylation at Ser473 measured after 2 hrs
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 507.56, ALogP 3.58, HBA 7, HBD 0, PSA 75.46, QED 0.53
Compound (SMILES): CC1=CCCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)C)c1O
InChIKey: FKZNBKZSAJBBLN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 386.9, ALogP 3.85, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(O)cc21
InChIKey: UKFJOAZAZSQUJZ-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.57, ALogP 3.27, HBA 9, HBD 2, PSA 123.41, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CN(Cc4nc5cc(Cl)ccc5o4)C[C@H]3C2)c1
InChIKey: CFLWJLBNXRWOFE-CALCHBBNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 3239 nM (pChEMBL 5.489999771118164)
Descriptors: MW 462.94, ALogP 3.57, HBA 7, HBD 0, PSA 80.29, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: STSJLCHGAYUSER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 529.57, ALogP 5.05, HBA 5, HBD 1, PSA 61.36, QED 0.38
Compound (SMILES): Cc1ccc(C)c(-n2nc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)cc3)c(C)cc2=O)c1
InChIKey: MEMZURAHGOEOBP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 33.51 nM (pChEMBL 7.46999979019165)
Descriptors: MW 465.51, ALogP 5.08, HBA 6, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(-c2csc(C(=O)NCc3ccc(Cl)cc3)n2)ccc1Cl
InChIKey: TYWBSWVBVSTSDQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 2108 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.35, ALogP 3.69, HBA 5, HBD 2, PSA 102.15, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c2C(=O)NCC3)cc1
InChIKey: WFNMGNBVZLZDHL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 358.4, ALogP 2.88, HBA 4, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): Cc1cccc(/N=N/c2ccc(C3=NNC(=O)CO3)cc2)c1
InChIKey: IUBDAOXYLZUNKO-ISLYRVAYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.31, ALogP 3.22, HBA 5, HBD 1, PSA 75.41, QED 0.88