lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIKey: NZOFHAVIEGVENV-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 557.61, ALogP 6.27, HBA 5, HBD 3, PSA 92.6, QED 0.24
Compound (SMILES): O=C(CNS(=O)(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1)NO
InChIKey: FFSKFUZCVRDIKT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.44, ALogP 0.06, HBA 7, HBD 3, PSA 125.79, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1NC(=O)CC(N)C(=O)O
InChIKey: HJLWSVGVNAASDU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 298.34, ALogP 2.4, HBA 3, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)N(C(=O)/C=C/c1ccccc1Cl)CC2
InChIKey: GDOLOCNGBVYKEO-MDZDMXLPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 440.97, ALogP 4.82, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(c3ccc(C)c(C(F)(F)F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: YLNIWEXPAFDSQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.53, ALogP 5.33, HBA 4, HBD 0, PSA 45.25, QED 0.54
Compound (SMILES): Cc1cccc(C(OC2CCN(C)CC2)c2ccccc2)c1
InChIKey: CMAKOHAPTOUGQF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 dopamine transporter binding in rat striatal membrane
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 295.43, ALogP 4.2, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(OC1CCN(C)CC1)c1ccc(F)cc1
InChIKey: KPCIUQMXEVBUGK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 dopamine transporter binding in rat striatal membrane
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 237.32, ALogP 3, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCCCN1CCC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: STQOVDJLPNSMKX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 dopamine transporter binding in rat striatal membrane
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 392.37, ALogP 6.36, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)CCC(=O)NO)cc1
InChIKey: VNNZFWYWIVRFHS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.4, ALogP 2.38, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(c3ccccc3Cl)C2=O)cc1OCCN1CCCCC1
InChIKey: VKGSTRZGNQQUDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 429.95, ALogP 4.66, HBA 4, HBD 0, PSA 45.25, QED 0.64
Compound (SMILES): O=C(CCC(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1)NO
InChIKey: LDXFOPRKEZTGNM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 358.4, ALogP 1.53, HBA 6, HBD 2, PSA 96.69, QED 0.6
Compound (SMILES): Fc1ccc(CN2CCC(OC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: MZJQVPVZDHVOSS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 dopamine transporter binding in rat striatal membrane
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.38, ALogP 6.9, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: WLNCGIQLHPVTPW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 554.7, ALogP 5.45, HBA 4, HBD 0, PSA 57.69, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)CC(N)C(=O)O)cc1-c1ccc(F)c(Cl)c1
InChIKey: JNRKFKITCDCURS-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.78, ALogP 3.2, HBA 3, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(c3cccc(Cl)c3Cl)C2=O)cc1OCCN1CCCCC1
InChIKey: MQAVSMATDCNKPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 464.39, ALogP 5.31, HBA 4, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: NHGIYDWPNQLBJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 464.39, ALogP 5.31, HBA 4, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1
InChIKey: FBOUYBDGKBSUES-HMTLIYDFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ASZPWIAQUZJALQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 553.17, ALogP 5.82, HBA 4, HBD 0, PSA 57.69, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(c3ccccc3)C2=O)cc1OCCN1CCCCC1
InChIKey: IHMJCEXDCOPZEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 395.5, ALogP 4.01, HBA 4, HBD 0, PSA 45.25, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: FXGMGZCEXPQSDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.49, ALogP 4.15, HBA 4, HBD 0, PSA 45.25, QED 0.68
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: JYPBEZFBAOWHCD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 587.61, ALogP 6.47, HBA 4, HBD 0, PSA 57.69, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: FDRKHYTUOYAXAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 415.47, ALogP 2.99, HBA 5, HBD 0, PSA 54.48, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN(C)C
InChIKey: CBTNAKGKQQLTCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.43, ALogP 3.22, HBA 4, HBD 0, PSA 45.25, QED 0.75
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MQQOONUJSDUZQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 536.71, ALogP 5.31, HBA 4, HBD 0, PSA 57.69, QED 0.35
Compound (SMILES): COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCO
InChIKey: FUMOASGTOSVGIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.36, ALogP 2.65, HBA 4, HBD 1, PSA 62.24, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: YLNXGJBCWKMMCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 466.37, ALogP 4.16, HBA 5, HBD 0, PSA 54.48, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1Cc2cccn2Cc2ccccc21
InChIKey: KRCWRSQNQWOWBX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.45, ALogP 5.36, HBA 2, HBD 0, PSA 25.24, QED 0.47
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: DUDWFFPNNZLQGA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 378.48, ALogP 5.67, HBA 2, HBD 0, PSA 25.24, QED 0.44
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CLFFUHRIORMEDS-LJAQVGFWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 499.66, ALogP 5.66, HBA 4, HBD 3, PSA 79.46, QED 0.3
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(C(=O)NCC(=O)NO)cc1
InChIKey: VYTWLSNEGJPKHG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 332.33, ALogP 1.95, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN(C)C
InChIKey: FZJNUBRRMWUZTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 424.33, ALogP 4.39, HBA 4, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(c3ccc(C)c(C(F)(F)F)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: UKQLIKOYYKABPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.5, ALogP 4.18, HBA 5, HBD 0, PSA 54.48, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2ccccc2[N+](=O)[O-])cc1)N1Cc2cccn2Cc2ccccc21
InChIKey: WZUCQBMKDJKGLW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.44, ALogP 5.27, HBA 4, HBD 0, PSA 68.38, QED 0.34
Compound (SMILES): O=C(c1ccc(-c2cc(F)cc(F)c2)cc1)N1Cc2cccn2Cc2ccccc21
InChIKey: BLTYNERWSWSLRZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.43, ALogP 5.64, HBA 2, HBD 0, PSA 25.24, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)cc1
InChIKey: YNQXTTHFCORBRM-LJAQVGFWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 534.1, ALogP 6.31, HBA 4, HBD 3, PSA 79.46, QED 0.25
Compound (SMILES): CCN1c2ccccc2Oc2ccc(NC(=O)CC(N)C(=O)O)cc21
InChIKey: HHAFVKMHJVEJOY-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.37, ALogP 2.69, HBA 5, HBD 3, PSA 104.89, QED 0.77
Compound (SMILES): O=C(CCS(=O)(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1)NO
InChIKey: VZNKSEFCLYNXRA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 394.45, ALogP 0.94, HBA 7, HBD 2, PSA 113.76, QED 0.53
Compound (SMILES): O=C1N(c2ccc(OCCN3CCCCC3)nc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: KLQQLINXJPIDFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.36, ALogP 4.7, HBA 4, HBD 0, PSA 48.91, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
InChIKey: NQUCSCZUVAWROC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.48, ALogP 5.67, HBA 2, HBD 0, PSA 25.24, QED 0.44
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C1c1ccccc1
InChIKey: WMJTZVTXTCGPDB-BGERDNNASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: IDFVQCZYGKROTO-LJAQVGFWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.65, ALogP 5.78, HBA 5, HBD 3, PSA 88.69, QED 0.27
Compound (SMILES): NC(CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O
InChIKey: BNYDDAAZMBUFRG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 415.19, ALogP 3.26, HBA 4, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): NC(CC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OEGSIJJVVACMDC-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.31, ALogP 2.09, HBA 3, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): O=C1N(c2ccc(OCc3ccccn3)nc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: DMJRERANLQMTBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.28, ALogP 4.81, HBA 4, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): COc1ccc(-n2ccn(-c3cccc(F)c3)c2=O)cc1OCCN1CCCCC1
InChIKey: KBWHXMDBZQWTBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 411.48, ALogP 3.64, HBA 6, HBD 0, PSA 48.63, QED 0.6
Compound (SMILES): CCCc1ccc(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
InChIKey: JOHCYTYJNROIRJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.53, ALogP 6.32, HBA 2, HBD 0, PSA 25.24, QED 0.39
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: FNHJCRXTPKRSGT-LJAQVGFWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 515.65, ALogP 5.78, HBA 5, HBD 3, PSA 88.69, QED 0.27
Compound (SMILES): COc1ccc(-n2ccn(-c3cc(F)cc(F)c3)c2=O)cc1OCCN1CCCCC1
InChIKey: MEFXMBYDODZESE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.47, ALogP 3.78, HBA 6, HBD 0, PSA 48.63, QED 0.57
Compound (SMILES): COc1ccc(N2CC(=O)N(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: LJQKHXHTFSUMRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.48, ALogP 3.67, HBA 5, HBD 0, PSA 62.32, QED 0.63
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
InChIKey: RWQXUOWDRPSIOT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.47, ALogP 5.8, HBA 3, HBD 0, PSA 34.47, QED 0.44
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZUPMPYFEIHADDD-MHZLTWQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.66, ALogP 3.83, HBA 6, HBD 3, PSA 91.93, QED 0.4
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(C(=O)CCC(=O)NO)cc1
InChIKey: UELVEXNQXWCLCX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 331.34, ALogP 3.18, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(c3cc(F)cc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: YZUSWQAUOYHBCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 431.48, ALogP 4.28, HBA 4, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: BKHHXGMVMDJISD-ZMKOKQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase SH2 domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.56, ALogP -0.66, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: TUOQDCFQTLOQJC-ZMKOKQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase SH2 domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP -0.42, HBA 8, HBD 8, PSA 245.45, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: XAGIPTXLAUYZCN-ZMKOKQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase SH2 domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP -0.42, HBA 8, HBD 8, PSA 245.45, QED 0.12
Compound (SMILES): O=C(CNC(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1)NO
InChIKey: VFAAQYKFWGESPR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.39, ALogP 0.93, HBA 6, HBD 3, PSA 108.72, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: JRASSIRBVHUFEC-KDBGDGBXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase SH2 domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.58, ALogP -0.13, HBA 7, HBD 7, PSA 225.22, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FRTFJZJPRSEKHM-KDBGDGBXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase SH2 domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.58, ALogP -0.13, HBA 7, HBD 7, PSA 225.22, QED 0.14
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-n3cncn3)cc2)cc1
InChIKey: KOLZVLRWUSMIPM-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.61, ALogP 3.57, HBA 7, HBD 3, PSA 110.17, QED 0.35
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1
InChIKey: PRGVGZFPDSRIPJ-NDEPHWFRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.7, ALogP 5.14, HBA 7, HBD 4, PSA 117.27, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
InChIKey: FEJRMQVRRPJPNI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.54, ALogP 4.84, HBA 4, HBD 0, PSA 59.38, QED 0.46
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(c3ncc(Br)cn3)CC2)cc1
InChIKey: MCBHNRRDKDEYCE-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 587.56, ALogP 4.15, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: YVGWSXMSMMFWPD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against (MMP-1) matrix metalloprotease-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.39, ALogP 1.5, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): CN1CCC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: MFAAVSRLYJPXBW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 dopamine transporter binding in rat striatal membrane
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 350.29, ALogP 5.19, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): O=C(c1ccc(-c2cccs2)cc1)N1Cc2cccn2Cc2ccccc21
InChIKey: WDRUOMSFIMDSAM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.48, ALogP 5.43, HBA 3, HBD 0, PSA 25.24, QED 0.46
Compound (SMILES): CN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3)cc1)C2
InChIKey: MUVJXVCECBEFIQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.54, ALogP 5.43, HBA 3, HBD 0, PSA 28.48, QED 0.44
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCCN(c3ncc(Br)cn3)C2)cc1
InChIKey: ILOMOYYBNFSCRF-QBGQUKIHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 587.56, ALogP 4.15, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): CN1CCC(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: OMHQPTBUHAMDQH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 dopamine transporter binding in rat striatal membrane
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 317.38, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: FXWRKASJCPWVOU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 dopamine transporter binding in rat striatal membrane
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 315.84, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: FVNRACWTXJGGSO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 dopamine transporter binding in rat striatal membrane
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 299.39, ALogP 4.03, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1Cc2ccccc2C(c2ccccc2)C1
InChIKey: IXGRKPFGSCOIIW-KEKNWZKVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3cccs3)cc1)C2
InChIKey: SPXPNUZPKUVJLB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibitory concentration against [3H]AVP binding to human vasopressin V1a receptor 
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 427.57, ALogP 5.49, HBA 4, HBD 0, PSA 28.48, QED 0.43
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIKey: SOLUSPIOJGWVKG-MHZLTWQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 503.65, ALogP 4.49, HBA 6, HBD 3, PSA 97.28, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3ccc(Cl)nc32)cc1
InChIKey: YDEBBSQYSCPOHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.89, ALogP 7.49, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): COc1ccc2c(Oc3cccc(C(F)(F)F)c3)c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c2n1
InChIKey: DWOPUXFSCVVZET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.47, ALogP 6.84, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(N)cc2)CC1
InChIKey: XEYCTALVIFKZEA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.74, ALogP 4.75, HBA 5, HBD 1, PSA 83.71, QED 0.38
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1
InChIKey: VNXYBRUSQZZOGE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 575.78, ALogP 5.13, HBA 5, HBD 1, PSA 86.79, QED 0.34
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(=O)Cc3ccccc3)cc2)CC1
InChIKey: FYRSQAWWJXJDBF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 651.87, ALogP 6.35, HBA 5, HBD 1, PSA 86.79, QED 0.18
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(=O)c3ccccc3)cc2)CC1
InChIKey: ADHWTRBZUSJYJU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 637.85, ALogP 6.42, HBA 5, HBD 1, PSA 86.79, QED 0.19
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(=O)C(C)(C)C)cc2)CC1
InChIKey: QKNIXSWGUKMPBD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 617.86, ALogP 6.15, HBA 5, HBD 1, PSA 86.79, QED 0.28
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NS(C)(=O)=O)cc2)CC1
InChIKey: ZIJRVERIGYOJGY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 611.83, ALogP 4.54, HBA 6, HBD 1, PSA 103.86, QED 0.32
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: WXPALFNOHPEXQH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 687.93, ALogP 6.11, HBA 6, HBD 1, PSA 103.86, QED 0.17
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1
InChIKey: RMBIIDOEEPBEST-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 673.9, ALogP 5.97, HBA 6, HBD 1, PSA 103.86, QED 0.19
Compound (SMILES): O=C1N(CCO)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: IXGOFFNUXCZZJI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 370.54, ALogP 3.72, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): O=C1N(CC2CCCCC2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: SNJBDIZPYDZGGH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 422.66, ALogP 6.31, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): COc1cccc(Oc2c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c3nc(Cl)ccc23)c1
InChIKey: BJNDNICODBYMMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 450.92, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(S(C)(=O)=O)c3)c3ccc(Cl)nc32)cc1
InChIKey: LXWABPJZDSGODV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.99, ALogP 5.87, HBA 6, HBD 1, PSA 98.49, QED 0.35
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(Cl)cc2)c2cccc(F)c2)CC1
InChIKey: SQROPWBJFAXFDI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 571.16, ALogP 5.96, HBA 4, HBD 0, PSA 57.69, QED 0.3
Compound (SMILES): C#CCN(C)[C@@H]1CCc2ccccc21
InChIKey: CSVGVHNFFZWQJU-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity towards monoamine oxidase A activity was measured using a kynuramine assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 185.27, ALogP 2.24, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: DEUFHYFPEZZSNA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 326.48, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(CN2C(=O)C3(CCN(CC4CCCCCCC4)CC3)c3ccccc32)cc1
InChIKey: NRSRBKMPGXYFDE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 446.64, ALogP 5.94, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(-c4cc(C(F)(F)F)c[nH]4)c3)c3ccc(Cl)nc32)cc1
InChIKey: SYLSYPMVJUJYMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 553.97, ALogP 8.48, HBA 4, HBD 2, PSA 80.14, QED 0.21
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(N)cc2)c2cccc(F)c2)CC1
InChIKey: MRNBXTAEJMPZAH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 551.73, ALogP 4.89, HBA 5, HBD 1, PSA 83.71, QED 0.36
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(NC(C)=O)cc2)c2cccc(F)c2)CC1
InChIKey: DZYPRLBOUVHBFD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 593.77, ALogP 5.27, HBA 5, HBD 1, PSA 86.79, QED 0.33
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(NS(C)(=O)=O)cc2)c2cccc(F)c2)CC1
InChIKey: IMIFOGWSXLBSEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 629.82, ALogP 4.68, HBA 6, HBD 1, PSA 103.86, QED 0.31
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: KUFRQPKVAWMTJO-LMZWQJSESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 616.76, ALogP 1.91, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NO)C2=O
InChIKey: PSLZZCUTBGWQFS-LMZWQJSESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 632.75, ALogP 1.93, HBA 11, HBD 5, PSA 175.76, QED 0.12
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NO)C2=O
InChIKey: YLKUPYVMPNAOEV-HSHPMGMFSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 607.68, ALogP 2.34, HBA 10, HBD 5, PSA 172.52, QED 0.13
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N3CCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NO)C2=O
InChIKey: QBXXQEHCRQACOI-ZOMYCCNSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 601.7, ALogP 2.49, HBA 10, HBD 4, PSA 163.73, QED 0.16
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NN)C2=O
InChIKey: YCBDTYOHGRNADG-LMZWQJSESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 631.77, ALogP 1.42, HBA 11, HBD 5, PSA 181.55, QED 0.09
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NN)C2=O
InChIKey: ZSJXZKMOSACVIR-HSHPMGMFSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 606.69, ALogP 1.83, HBA 10, HBD 5, PSA 178.31, QED 0.1
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N3CCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NN)C2=O
InChIKey: FEPBSGGOPCSKKF-ZOMYCCNSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 600.71, ALogP 1.97, HBA 10, HBD 4, PSA 169.52, QED 0.12
Compound (SMILES): CNC(=O)O[C@H]1/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H]1OC)C2=O
InChIKey: TVVKADWKCVPRFE-COFSWBFLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 630.78, ALogP 2.17, HBA 10, HBD 4, PSA 155.53, QED 0.24
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)N(C)N)C2=O
InChIKey: CTJDYGPRXHWQRI-COFSWBFLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 645.8, ALogP 1.76, HBA 11, HBD 4, PSA 172.76, QED 0.1
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NCC(N)=O)C2=O
InChIKey: VDDMGZVNQIKUFG-HFYUIAQZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 673.81, ALogP 1.03, HBA 11, HBD 5, PSA 198.62, QED 0.17
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NCCO)C2=O
InChIKey: RBKYACKSJLTYQN-JEVRCCDFSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 660.81, ALogP 1.54, HBA 11, HBD 5, PSA 175.76, QED 0.18
Compound (SMILES): CONC(=O)O[C@H]1/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H]1OC)C2=O
InChIKey: XHSXXMHOOVTJGW-COFSWBFLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 646.78, ALogP 2.11, HBA 11, HBD 4, PSA 164.76, QED 0.17
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NCCN(C)C)C2=O
InChIKey: SCGLFWNMEUVZSE-GSDOEUIWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 687.88, ALogP 2.11, HBA 11, HBD 4, PSA 158.77, QED 0.2
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)c1ccc[nH]1)C2=O
InChIKey: TUYKSAMBDYYZQM-RDHBKKRVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity for human heat shock protein 90 in scintillation proximity assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 666.82, ALogP 3, HBA 10, HBD 4, PSA 159.29, QED 0.18
Compound (SMILES): O=C1N(Cc2ccccc2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: KNOVIPKRXOCVMF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.61, ALogP 5.93, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C1N(CC2CO2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2
InChIKey: SIVRWHNYRCMUQF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity determined by the ability to compete with [125I]-Tyr14- nociceptin from binding to human opiate receptor-like 1 expressed in HEK293 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.55, ALogP 4.13, HBA 3, HBD 0, PSA 36.08, QED 0.73
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1C1CCCCC1
InChIKey: FCXWHPXCAHMELT-HMTLIYDFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 368.52, ALogP 4.4, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIKey: VUPOTURDKDMIGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.34, ALogP 6.85, HBA 3, HBD 1, PSA 42.23, QED 0.38