lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1CCC[C@H]2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N)C[C@@H]2C(=O)NO)cc1
InChIKey: WEXOVDYJKZSHRN-SMDDNHRTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.43, ALogP 0.46, HBA 6, HBD 3, PSA 121.96, QED 0.37
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1
InChIKey: YUFOYANNKICWEX-XJKSGUPXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.5, ALogP 0.27, HBA 7, HBD 3, PSA 134.27, QED 0.28
Compound (SMILES): CC(C)=CCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: MZDPHJWJOIRIFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 406.58, ALogP 4.04, HBA 5, HBD 1, PSA 52.98, QED 0.57
Compound (SMILES): C=CCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: SRZNBUCHXJTXRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 378.52, ALogP 3.26, HBA 5, HBD 1, PSA 52.98, QED 0.61
Compound (SMILES): CN(CC1CC1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: MWPMCHSWQPQIKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.55, ALogP 3.49, HBA 5, HBD 1, PSA 52.98, QED 0.64
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: SKKUDEQDDXAAON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 441.54, ALogP 4.07, HBA 7, HBD 2, PSA 87.79, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: KNWQIFLHCZAXAN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.53, ALogP 3.64, HBA 5, HBD 2, PSA 70, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: UHWBVAVSBQYTQW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 434.51, ALogP 3.62, HBA 5, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): CC(C)(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IAXQDXIYZZJWKO-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 334.29, ALogP 5.96, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CN([C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)C(C)(C)C
InChIKey: RUFGGNDBOBTWQC-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 348.32, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)N(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: AXJNQTWCGWGLCZ-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1cc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN
InChIKey: CRYDRZCVOYLUOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 401.58, ALogP 3.91, HBA 4, HBD 3, PSA 68.87, QED 0.36
Compound (SMILES): CCCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NNNDXILSDZTFTR-LPHOPBHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC(C)N(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: AXJNQTWCGWGLCZ-LPHOPBHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FSUVEHUIVCMLNZ-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(C)=O)CC2)cc1
InChIKey: CHQXLRNPLPTCQO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 494.59, ALogP 3.01, HBA 6, HBD 2, PSA 118.18, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UDCVQVNMMCKETF-NZQKXSOJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.33, ALogP 6.7, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NN
InChIKey: GPGJLGSHJTYQOI-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.46, ALogP 0.82, HBA 5, HBD 4, PSA 121.68, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: NYKOLHPEIYBSEO-PMACEKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.46, ALogP 2.01, HBA 5, HBD 2, PSA 92.86, QED 0.79
Compound (SMILES): Clc1ccc2c(NCCN3CCOCC3)ccnc2c1
InChIKey: YWSYGJGUZGAYSR-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 291.78, ALogP 2.63, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): CNc1nc(Br)nc2c1ncn2C1CC(OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: LOQCGOUFFKIFMK-GQUAPUQYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.17, ALogP 1.17, HBA 9, HBD 5, PSA 189.15, QED 0.26
Compound (SMILES): CCC(C)C(N)C(=O)N1CC=CCC1
InChIKey: JQIKQYOPMLBMRB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 196.29, ALogP 1.15, HBA 2, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(OCC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: HCGLZXMFTPFYBB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.58, ALogP 5.4, HBA 4, HBD 3, PSA 86.99, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2C[C@H]3CCC([C@@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-JGUMPVPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: QMRTVBHNNKWSNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.43, ALogP 2.1, HBA 5, HBD 2, PSA 75.76, QED 0.75
Compound (SMILES): O=S(=O)(NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: APHNHZGDIUOAHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 478.62, ALogP 3.37, HBA 6, HBD 2, PSA 95.91, QED 0.38
Compound (SMILES): CN(Cc1ccc(S(C)(=O)=O)cc1)CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: SRXFVJJCPAFDBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 520.7, ALogP 3.93, HBA 7, HBD 1, PSA 87.12, QED 0.34
Compound (SMILES): COc1ccc2[nH]cc(C3CC3N)c2c1
InChIKey: QAYBFLBZFYNCJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 202.26, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC(CN1CCN(c3ccc4c(c3)OCCO4)CC1)C2
InChIKey: CYPJMEGEBKHODC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: Ki = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 350.46, ALogP 2.99, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: WNUQCGWXPNGORO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3R (unknown origin) assessed as inhibition constant
Measurement: Ki > 2778 nM (pChEMBL 5.556000232696533)
Descriptors: MW 401.53, ALogP 2.16, HBA 5, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCCCc2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MIRSNUJPURWAGL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor (AR) at 200 nM
Measurement: Kd = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 504.63, ALogP 4.42, HBA 7, HBD 1, PSA 106.82, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: KAJVJPLKXGLLDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor (AR) at 0.05 nM
Measurement: Kd = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 519.6, ALogP 2.82, HBA 8, HBD 2, PSA 135.92, QED 0.33
Compound (SMILES): CCCNCC(O)COc1ccc(O)cc1C(=O)CCc1ccccc1
InChIKey: LUTWDNUXHDYZRA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 3021 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.45, ALogP 2.95, HBA 5, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1ccccc1
InChIKey: NOENPCOHNDAVLW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.38, ALogP 1.19, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCc2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: FBWBTGGYCPTOPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor (AR) at 200 nM
Measurement: Kd = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 476.57, ALogP 3.64, HBA 7, HBD 1, PSA 106.82, QED 0.5
Compound (SMILES): C[C@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: ZXUDBFQKQVOQJT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.61, ALogP 4.37, HBA 5, HBD 2, PSA 61.77, QED 0.4
Compound (SMILES): O=C1N[C@@H](Cc2ccc3[nH]cc(CCCN4CCC(N[C@@H](CO)c5ccccc5)CC4)c3c2)CO1
InChIKey: DQJKSFYXHBCHPB-IGKIAQTJSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 476.62, ALogP 3.54, HBA 5, HBD 4, PSA 89.62, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc([C@@H](C)NC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: WCLJFDNBKNDNOE-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.64, ALogP 4.45, HBA 6, HBD 3, PSA 90.87, QED 0.33
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@H](O)c1ccccc1
InChIKey: YXCHIJNCMZCTBW-HRFSGMKKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(Cc2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: WAKCZXOWEGJALQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor (AR) at 200 nM
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 448.52, ALogP 3.05, HBA 7, HBD 1, PSA 106.82, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(CN(C)C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: LRNNTEHAIWGXNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.64, ALogP 4.24, HBA 6, HBD 2, PSA 82.08, QED 0.37
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(C(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: XPXYGHABMROCKS-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.56, ALogP 5.7, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(O)c(OC)cc3C2C(=O)NO)cc1
InChIKey: AYFCYVLVRYQGME-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.43, ALogP 1.2, HBA 7, HBD 3, PSA 125.4, QED 0.5
Compound (SMILES): COc1cc2c(cc1O)CCN(S(=O)(=O)c1ccccc1)C2C(=O)NO
InChIKey: JOGYGVFUVCZABB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.41, ALogP 1.19, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): O=C(NO)C1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: XLTGYQNRFLYPNU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 3118 nM (pChEMBL 5.510000228881836)
Descriptors: MW 507.4, ALogP 4.37, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCC(N[C@H](C)c4ccccc4)CC3)c2c1
InChIKey: YOVRNMNYANWSRR-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 468.67, ALogP 3.96, HBA 4, HBD 3, PSA 77.23, QED 0.42
Compound (SMILES): COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccc(F)cc1
InChIKey: YSUFYQOHSFXSTE-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.63, ALogP 4.32, HBA 6, HBD 2, PSA 71, QED 0.33
Compound (SMILES): CN([C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)C(C)(C)C
InChIKey: RUFGGNDBOBTWQC-LPHOPBHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.32, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CS(=O)(=O)NC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: CQARNQWLMLZWRS-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 521.69, ALogP 3.03, HBA 7, HBD 3, PSA 107.94, QED 0.28
Compound (SMILES): c1cc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)co1
InChIKey: MTODVLKVNOCUCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 404.52, ALogP 3.53, HBA 6, HBD 2, PSA 74.91, QED 0.47
Compound (SMILES): c1cc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)ccn1
InChIKey: QWPVIERGHLZGFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.55, ALogP 3.33, HBA 6, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: OVUDWXYTKUKYAX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.53, ALogP 3.07, HBA 6, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): c1ccc(CNCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: PSPDVKOFFOIORK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.58, ALogP 4.18, HBA 5, HBD 2, PSA 61.77, QED 0.42
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIKey: RSLQVUINGFHONZ-OWOJBTEDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.48, ALogP 5.73, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIKey: FMXQRDBLCLYHLF-LZYBPNLTSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 388.51, ALogP 6.12, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: DRNWVPYRADPSNR-RQZCQDPDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 402.53, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: MSLSPRSRIMVUAY-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1
InChIKey: MIEAXBUEPZRDHB-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.6, ALogP 5.1, HBA 4, HBD 2, PSA 48.88, QED 0.41
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1
InChIKey: IYKHNVFYEXEGFE-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.58, ALogP 3.47, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: QMIAXILIKVOPKK-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 21380 nM (pChEMBL 4.670000076293945)
Descriptors: MW 417.27, ALogP 2.49, HBA 5, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): NCCC(N)C(=O)N1CCCCC1
InChIKey: RKBKYSFKXFKBBM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity of compound against Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 185.27, ALogP -0.33, HBA 3, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): c1ccc(CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: QCVDHRLSVUSYNT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: BGNPBRDPWFXAKX-KAKFPZCNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 271.45, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C2COC(C2)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: DJKDIKIDYDXHDD-REGKDVDGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radiolabeled U44069 from human TXA2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.5, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VFBRUMHJLLKXHR-DYYFJMCXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at DOR
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 501.67, ALogP 3.92, HBA 4, HBD 3, PSA 95.66, QED 0.58
Compound (SMILES): NC(CO)C(=O)N1CCCCC1
InChIKey: KMUUSRQJGFFSCI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 172.23, ALogP -0.68, HBA 3, HBD 2, PSA 66.56, QED 0.58
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)[nH]n2)cc1
InChIKey: YCDXELFFFUYKMO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 365.91, ALogP 5.15, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: ZJOQXNGTEXFLLO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 378.41, ALogP 1.19, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): Nc1nc(I)nc2c1ncn2C1CC(OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: FOLHZLOARGJPNX-KCNSGJITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 547.14, ALogP 0.55, HBA 9, HBD 5, PSA 203.14, QED 0.19
Compound (SMILES): OC[C@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GDIIVCHUJPZCJM-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.61, ALogP 3.34, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): CC(CO)(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: MZHNHIDJANIPQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 458.61, ALogP 3.64, HBA 6, HBD 3, PSA 82, QED 0.36
Compound (SMILES): C[C@@H](O)[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: AMZZHMUOOCFWEG-HRFSGMKKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): NCCCC(N)C(=O)N1CCSC1
InChIKey: UUHJOLDDPKIPEA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 203.31, ALogP -0.41, HBA 4, HBD 2, PSA 72.35, QED 0.65
Compound (SMILES): CN(C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1
InChIKey: NMBJRUZFPZJMHR-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.61, ALogP 3.81, HBA 6, HBD 2, PSA 73.21, QED 0.4
Compound (SMILES): CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-BBRMVZONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: COUOPYDUWJXPLJ-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 476.6, ALogP 4.26, HBA 6, HBD 2, PSA 71, QED 0.36
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(OC4CCNCC4)cc3)cc2C1
InChIKey: HCJIEHZVOZHTOR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.5, ALogP 2.27, HBA 5, HBD 4, PSA 120.9, QED 0.41
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)N)CC2)cc1
InChIKey: MSTBTADMALYDMR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.6, ALogP 2.36, HBA 6, HBD 4, PSA 150.98, QED 0.26
Compound (SMILES): C=CCOC(=O)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)OCC)cc2)CC1
InChIKey: CXEBNJSSOXDRHO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 536.63, ALogP 3.79, HBA 7, HBD 2, PSA 127.41, QED 0.21
Compound (SMILES): CC1(C)CC(=O)C=C(N2CC[C@H](Oc3ccc(C(Oc4ccc5c(c4)CN(C(=N)N)CC5)C(=O)O)cc3)C2)C1
InChIKey: YISVENRARYSDOR-QBHOUYDASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 532.64, ALogP 3.87, HBA 6, HBD 3, PSA 129.18, QED 0.36
Compound (SMILES): Oc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
InChIKey: GHLIXCKZQCRDAX-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2L evaluated using [3H]N-0437
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 345.49, ALogP 5.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1
InChIKey: LUHMTHZMSOUWSU-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.64, ALogP 4.06, HBA 6, HBD 2, PSA 73.21, QED 0.36
Compound (SMILES): Clc1ccc([C@@H]2C[C@@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIKey: FVVRXOHRSYEMTM-SIKLNZKXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.31, ALogP 6.36, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: QCRUGFCHRLZVTK-HRBLRVMOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 8.91 nM (pChEMBL 8.050000190734863)
Descriptors: MW 257.42, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: AWOQAKSRRWIEFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 361.44, ALogP 2.95, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-XJKSGUPXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): c1ccc2c(c1)CCC2NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: MOYKUUSYBCKGFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.6, ALogP 4.42, HBA 5, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(C)=N)CC2)cc1
InChIKey: IPFYCMPFMMRMFR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 493.61, ALogP 3.46, HBA 6, HBD 3, PSA 124.96, QED 0.31
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCNCC2)cc1
InChIKey: GAHLUDHIYSFPBN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.56, ALogP 2.75, HBA 6, HBD 3, PSA 109.9, QED 0.34
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-SCZZXKLOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CC(=O)O
InChIKey: QCIVCYVDUSZRHX-PXNSSMCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 382.46, ALogP 2.31, HBA 4, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): CNc1nc([Se]C)nc2c1ncn2C1CC(OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: REXJVHWYQWBCMG-RPKDSOFCSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonistic activity against P2Y purinoceptor 1
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 528.26
Compound (SMILES): Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccc(O)cc4)C3)CC2)cc1
InChIKey: VMTIAIJOJOQAEM-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2L evaluated using [3H]N-0437
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 361.49, ALogP 5.07, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(F)cc1)N2C
InChIKey: RRYKNJJWPDGZLY-VPSFDDGASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 261.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): OC[C@@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: YPEQXGWOFIAQCB-HHHXNRCGSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.61, ALogP 3.72, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(OC4CCOCC4)cc3)cc2C1
InChIKey: ZLUVBHBXQYRUJC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 2.7, HBA 5, HBD 3, PSA 118.1, QED 0.48
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(CC(O)CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: XOGICLJNEFNTER-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.58, ALogP 5.57, HBA 3, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: ORVWUZVNKPDYHT-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.61, ALogP 4.12, HBA 6, HBD 2, PSA 71, QED 0.37
Compound (SMILES): O=P(O)(O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nnn[nH]1
InChIKey: TUPJIGTXAYPCTF-BXXZMZEQSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.52, ALogP 5.26, HBA 6, HBD 4, PSA 137.16, QED 0.19
Compound (SMILES): Cc1cn2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: CQGMFKIUPNACMB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.35, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc([C@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: MKWFGBIRLNBEPK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 499.66, ALogP 4.7, HBA 6, HBD 3, PSA 90.87, QED 0.29
Compound (SMILES): COc1cccc2[nH]cc(C3CC3N)c12
InChIKey: SVXXIYYEEVIKRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 202.26, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.78
Compound (SMILES): CC(CN)c1c[nH]c2ccccc12
InChIKey: UNUICNBHOJTXMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT as the radioligand
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 174.25, ALogP 2.23, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(C(C)CN)c2c1
InChIKey: PLKJXFPRSHOODN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT as the radioligand
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 204.27, ALogP 2.24, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): NC(=O)OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: ZHGLEKXSQXRAFZ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.61, ALogP 3.57, HBA 7, HBD 3, PSA 114.09, QED 0.32
Compound (SMILES): CCC(C)C(N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccccc1)N2C
InChIKey: ZWPCJQABQGIZIQ-VPSFDDGASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccc(F)cc1)[C@H]2c1ccccc1
InChIKey: OTLCKVZWBLLFNJ-JIRNRHONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.4, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: RJRJGVKPIDBULD-SSKFGXFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 452.56, ALogP 1.08, HBA 5, HBD 4, PSA 124.76, QED 0.52
Compound (SMILES): CCC[C@@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: IPIKNZJLIRMPFR-IKGGRYGDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.52, ALogP 2.28, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2Oc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: DSCSQRAZCPUSAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.59, ALogP 6.24, HBA 7, HBD 2, PSA 97.06, QED 0.2
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZZLLEVLMZDJINU-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 535.6, ALogP 5.68, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1Cl
InChIKey: PZMBYHSWPUMKMR-FQEVSTJZSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against of Caspase-2
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 641.15, ALogP 3.67, HBA 9, HBD 5, PSA 187.17, QED 0.17
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N(C)C
InChIKey: SKJYBEQFKWHPED-PCLSVLQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 529.73, ALogP 4.52, HBA 4, HBD 2, PSA 72.88, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C
InChIKey: CZDDBZPORDXKEE-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 409.53, ALogP 2.18, HBA 4, HBD 2, PSA 72.88, QED 0.79
Compound (SMILES): Nc1ccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)nc1
InChIKey: YPRMCONKNHLNEC-KOSHJBKYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.53, ALogP 3.07, HBA 5, HBD 3, PSA 91.48, QED 0.64