lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: JSZBRMZCAIJCKB-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 258.36, ALogP 2.3, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(F)nc21
InChIKey: ZHJFAVDDAAUKLE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.43, ALogP 2.58, HBA 8, HBD 1, PSA 97.31, QED 0.35
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2ccc(Cl)cc2)c1
InChIKey: HSSKOPSTGQLICB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 455.99, ALogP 2.98, HBA 4, HBD 5, PSA 134.09, QED 0.31
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2ccccc2)c1
InChIKey: REMBPXUMWHBHEX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.55, ALogP 2.32, HBA 4, HBD 5, PSA 134.09, QED 0.33
Compound (SMILES): c1ccc(OC[C@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: IAMSHZCIGNPBQZ-IRXDYDNUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 324.43, ALogP 2.46, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): CCOC(=O)C[C@H]1C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: GGCYUXUNPUOAQW-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 621.74, ALogP -0.14, HBA 10, HBD 3, PSA 207.45, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(C)C)C(=O)O
InChIKey: NBPQWNPMKAUBOD-ZGYXVOAESA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1196.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)O
InChIKey: DJFDKOXAKRIUIZ-UQEWWEJOSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 1049.19
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c(OC)n1
InChIKey: YEIXEKIUHATHCQ-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 546.58, ALogP 2.65, HBA 7, HBD 3, PSA 147.16, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(C)CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: AXFSURYONUFFTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.34, ALogP 5.42, HBA 3, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(CC1(CC(=O)O)CC1)c(C)n2Cc1ccc(Br)cc1
InChIKey: VNUBNODKTBYEEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of Prostaglandin G/H synthase 1 using whole cell assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.35, ALogP 5.57, HBA 3, HBD 1, PSA 51.46, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c([C@@H](C)[C@@H](C)C(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: PBGQEXIFZOQCEV-UONOGXRCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of Prostaglandin G/H synthase 1 using whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.34, ALogP 5.59, HBA 3, HBD 1, PSA 51.46, QED 0.55
Compound (SMILES): O=C(Cn1ccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SBPGWXSTCFNGPY-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.21, ALogP 1.67, HBA 5, HBD 0, PSA 78.03, QED 0.46
Compound (SMILES): c1ccc(Cc2cnc(OCCN3CCCC3)s2)cc1
InChIKey: AXDKPZDBKBTIER-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 288.42, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)NCC1CCC(CN)CC1
InChIKey: ZCFOBVPPKXVRJZ-JMLCCBQJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.6, ALogP 1.7, HBA 5, HBD 5, PSA 134.09, QED 0.29
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCC3)s2)cc1
InChIKey: FKBIPEOJXNARMX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.43, ALogP 3.81, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCCN(CCC)C(=O)c1cccc2c1[C@@H]1CCN(CCC)[C@@H]1CC2
InChIKey: BIWNMNHJFZWZIO-UYAOXDASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.53, ALogP 4.46, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3C(=O)NCc3ccccc3)CC[C@H]21
InChIKey: WODGNNDXZXXSSM-TZIWHRDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: DOHYKDWALRWYOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.62, ALogP 4.29, HBA 4, HBD 1, PSA 65.64, QED 0.57
Compound (SMILES): COc1ccc2c(c1)c(C[C@@H](C)CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: AXFSURYONUFFTK-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibition of Prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.34, ALogP 5.42, HBA 3, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c(Cl)n1
InChIKey: CANDGDJMWTWWGD-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 535, ALogP 3.6, HBA 5, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C)cc1
InChIKey: PPAXQCQFJNDCMF-DDCPONGBSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 935.05, ALogP -3.09, HBA 13, HBD 12, PSA 385.74, QED 0.04
Compound (SMILES): Cc1cc2c(nn1)-c1cc(OCCCC(F)(F)F)ccc1C2=O
InChIKey: NWMJGRUHWFROPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory concentration against Monoamine oxidase A in human placenta.
Measurement: Ki ~ 100000 nM (pChEMBL 4)
Descriptors: MW 322.29, ALogP 3.72, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CC(C)C(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: SCJHJBLKPMFQNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of Prostaglandin G/H synthase 1 using whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.32, ALogP 5.03, HBA 3, HBD 1, PSA 51.46, QED 0.61
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIKey: XMEYRISTYAMHBD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.45, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): NCCOc1ccc(Cc2ccccc2)cc1
InChIKey: MJTXDDKAEQAMNA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 227.31, ALogP 2.61, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CC4CC3CN4)cc2)cc1
InChIKey: REUJCDWOSJZIMX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 308.43, ALogP 2.7, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): c1cc(Cc2ccc(OCCN3CCCC3)cc2)cs1
InChIKey: KWMQPEMOIAWRBF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 287.43, ALogP 3.81, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)=CCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: NDRQLZDJEAYQFH-GDBMZVCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 284.4, ALogP 2.86, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCCC(=O)c1cccc2c1[C@@H]1CCN(CCC)[C@@H]1CC2
InChIKey: CDPZOLAASNARLZ-NVXWUHKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 285.43, ALogP 4.18, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3C(C)=O)CC[C@H]21
InChIKey: PMSNWAIFNUHOQD-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 257.38, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ccc(Cl)cn4)CCN3C2)cc1
InChIKey: DDLMXDXJVCLTCF-QAPCUYQASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 375.88, ALogP 3.85, HBA 4, HBD 0, PSA 28.6, QED 0.81
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: JTGFUTUCUXQYMA-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 530.54, ALogP 3.15, HBA 6, HBD 3, PSA 158.95, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cccnc1O
InChIKey: ZMHRAQMRFBHOKH-HMTLIYDFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 502.53, ALogP 2.34, HBA 6, HBD 4, PSA 148.93, QED 0.35
Compound (SMILES): c1cc(Oc2ccc(C3=NCCO3)cc2)ccc1OCCN1CCCC1
InChIKey: OOFLUGQLPZSRDT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.43, ALogP 3.73, HBA 5, HBD 0, PSA 43.29, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(Oc3ccc(OCCN4CCCC4)cc3)cc2)cc1
InChIKey: JOAPAHXFXLAMGI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.47, ALogP 5.62, HBA 3, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: NBEMHTFXFAVVJX-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.59, ALogP 2.7, HBA 7, HBD 3, PSA 176.02, QED 0.23
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: NCNWVDNQQKXAAM-PKTNWEFCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 586.65, ALogP 2.38, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): NC(=O)c1cccc2c1[C@@H]1CCN(CCCF)[C@@H]1CC2
InChIKey: GGENIZGCFCBFDF-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.36, ALogP 2.25, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: FMXNGDVMAZRBJO-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 274.36, ALogP 1.54, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): C=CCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: KSBJKEDRSNWDGV-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 270.38, ALogP 2.47, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(O)c(O)c1
InChIKey: JHQYDDFNYJJOIA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.18, HBA 5, HBD 2, PSA 75.35, QED 0.6
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2)c1
InChIKey: FKTADJWVUKTMSY-HSZRJFAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.53, ALogP 2.93, HBA 4, HBD 3, PSA 102.52, QED 0.39
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)c1
InChIKey: FKYSRGARKISERA-HSZRJFAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 441.54, ALogP 2.79, HBA 4, HBD 3, PSA 102.52, QED 0.4
Compound (SMILES): C(=C/c1ccc(OCCN2CCCC2)cc1)\c1ccccc1
InChIKey: GWLLQJWHGGJELD-CMDGGOBGSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.41, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: ZYXHQIPQIKTEDI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 359.43, ALogP 3.35, HBA 5, HBD 0, PSA 50.75, QED 0.56
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)NCC1CCC(CN)CC1
InChIKey: SCMVHZTUMLWXFV-JTTJXQCZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 387.53, ALogP 1.61, HBA 4, HBD 5, PSA 134.09, QED 0.34
Compound (SMILES): c1cc(Cc2ccc(OCCN3CCCC3)cc2)ccn1
InChIKey: BDTDMHZPVSUFQE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 282.39, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): Clc1cccc(Cc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: WQOXEIBBJRNKMC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.84, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Clc1ccc(Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: RXNBBYQSDGMDAU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.84, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(CN1CCCC1)Oc1ccc(Cc2ccccc2)cc1
InChIKey: XTIKQKAGBRRODN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NCCCCCCCCOC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: WUIZCRWUGZLELA-LGQRCSGLSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 850.02, ALogP 0.84, HBA 12, HBD 10, PSA 318.67, QED 0.04
Compound (SMILES): CC(C)C[C@@H](CN1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc3cccnc3c2)C1)NC(=O)OCc1ccccc1
InChIKey: DLJDOHHQJSCLFD-CVYBXRIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against human Cathepsin B
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 601.75, ALogP 4.09, HBA 7, HBD 3, PSA 129.73, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccncc3)CC2)c2ccccc2)c1
InChIKey: FNTOJBJUDKELHS-JOCHJYFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 442.52, ALogP 2.19, HBA 5, HBD 3, PSA 115.41, QED 0.4
Compound (SMILES): CC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1
InChIKey: MISDWDKRXRRBHF-BHWOMJMDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 389.45, ALogP 1.24, HBA 5, HBD 2, PSA 104.81, QED 0.73
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2)c1
InChIKey: UGCXSGLQUWHIBS-XMMPIXPASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 486.55, ALogP 3.7, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: ABWTYHKQMAEDCC-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 634.79, ALogP -0.62, HBA 9, HBD 7, PSA 240.55, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: ABWTYHKQMAEDCC-VQTJNVASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 634.79, ALogP -0.62, HBA 9, HBD 7, PSA 240.55, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): CN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1
InChIKey: RLKXCFDJQXIBBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor in NIH3T3 cell line membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 289.38, ALogP 4.59, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1cnccc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: ZBWQXDNFOLCAEN-NILCVCNASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.66, ALogP 5.79, HBA 5, HBD 1, PSA 71.89, QED 0.4
Compound (SMILES): NC(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: COARACZJPUUEKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 443.56, ALogP 2.53, HBA 6, HBD 2, PSA 96.07, QED 0.44
Compound (SMILES): OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: KWFSABSQVNXQKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 430.56, ALogP 3.03, HBA 6, HBD 2, PSA 73.21, QED 0.45
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(O)c3ccc(F)cc3)c2)c(C)c1
InChIKey: FUBBWDWIGBTUPQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 453.47, ALogP 4.52, HBA 6, HBD 3, PSA 105.09, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3occc3C2=O)CC1
InChIKey: ISMVUGWKBNSWMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 354.45, ALogP 3.25, HBA 5, HBD 0, PSA 45.92, QED 0.82
Compound (SMILES): CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: REKUVDSCKYARIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 471.61, ALogP 3.13, HBA 6, HBD 1, PSA 73.29, QED 0.43
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: WIEKNCZMEBFLFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested in vitro for its ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat striatal membrane
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 409.51, ALogP 4.79, HBA 4, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): O=C1c2ccsc2CCC1CCN1CCN(c2ccccn2)CC1
InChIKey: IPJFWVDFCLGEQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 341.48, ALogP 3.1, HBA 5, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChIKey: ZEASWHWETFMWCV-ISBUVJFSSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 868.71, ALogP 4.18, HBA 20, HBD 13, PSA 351.12, QED 0.08
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: RORBQRBRHNFMGK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested in vitro for its ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat striatal membrane
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.51, ALogP 4.36, HBA 3, HBD 1, PSA 53.17, QED 0.76
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2
InChIKey: NWIRMMHLUWBLSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested in vitro for its ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat striatal membrane
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 439.58, ALogP 4.05, HBA 4, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCN(c3ccccc3OC)CC1)C2
InChIKey: WBOSTHWNFSNILI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested in vitro for its ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat striatal membrane
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 1, PSA 48.57, QED 0.86
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: WLCOKZLFXYCUEZ-XMMPIXPASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.8, ALogP 4.22, HBA 8, HBD 4, PSA 146.04, QED 0.06
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1/C(S)=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: RDLJFYDPHNQKHM-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against Tachykinin receptor 1 in guinea pig ileum using organ bath assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 475.57, ALogP 4.58, HBA 5, HBD 3, PSA 99.87, QED 0.15
Compound (SMILES): COc1cccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)c1
InChIKey: CJAGKWUZTMLWSX-MFOYZWKCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 324.35, ALogP 4.64, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN1/C(S)=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: RDLJFYDPHNQKHM-JOCHJYFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against Tachykinin receptor 1 in guinea pig ileum using organ bath assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.57, ALogP 4.58, HBA 5, HBD 3, PSA 99.87, QED 0.15
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)c2ccccc21
InChIKey: WFNOTNPRCDADTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 307.4, ALogP 2.57, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1
InChIKey: KRBMMTDOLHPSPA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against CCR5 receptor in CHO cell membranes was determined using radio-ligand [125I]-RANTES binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 331.46, ALogP 2.42, HBA 3, HBD 0, PSA 50.49, QED 0.62
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: WLCOKZLFXYCUEZ-DEOSSOPVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.8, ALogP 4.22, HBA 8, HBD 4, PSA 146.04, QED 0.06
Compound (SMILES): CC(CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: RDJZKBHLFPKGGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 428.58, ALogP 4.1, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): c1cncc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: FCBBVPHMCOPHEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 415.55, ALogP 2.94, HBA 6, HBD 1, PSA 65.87, QED 0.48
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3occc3C2=O)CC1
InChIKey: GYKDCMFZJCNANX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 369.44, ALogP 4.15, HBA 4, HBD 0, PSA 50.52, QED 0.74
Compound (SMILES): O=C1c2ccoc2CCC1CCN1CCN(c2ccccn2)CC1
InChIKey: UMUAZHPZZXSBBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.63, HBA 5, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3sccc3C2=O)CC1
InChIKey: YJKQCYMQSRDUEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): c1cncc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: JSDUPXJQSFFBCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 401.52, ALogP 2.89, HBA 6, HBD 1, PSA 65.87, QED 0.52
Compound (SMILES): c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1
InChIKey: NNYVCALLPMTHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 401.52, ALogP 2.89, HBA 6, HBD 1, PSA 65.87, QED 0.52
Compound (SMILES): c1coc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: KRHXBCQXRBWCCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 390.49, ALogP 3.09, HBA 6, HBD 1, PSA 66.12, QED 0.53
Compound (SMILES): c1cc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)ccn1
InChIKey: ORDMORGMTCMPRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.52, ALogP 2.89, HBA 6, HBD 1, PSA 65.87, QED 0.52
Compound (SMILES): CNCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: QWIGHXLBCAYGOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 443.6, ALogP 3.26, HBA 6, HBD 2, PSA 65.01, QED 0.42
Compound (SMILES): N[C@@H](Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccc(O)nn3)c2)c(Br)c1)C(=O)O
InChIKey: BPCRJQJRJFLQHV-INIZCTEOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 539.18, ALogP 3.75, HBA 7, HBD 4, PSA 138.79, QED 0.36
Compound (SMILES): c1ccc(CCCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: VLEMMBPSWBHHED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.58, ALogP 3.93, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccccc2)cc1
InChIKey: WTXOULSDKRPSGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.6, ALogP 5.76, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: RGFIOTJNFCFPOX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 490.6, ALogP 5.2, HBA 4, HBD 1, PSA 44.39, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: QJFYCKBDJOKPDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 457.58, ALogP 3.46, HBA 6, HBD 2, PSA 82.08, QED 0.42
Compound (SMILES): Nc1nc(O)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: BHDZQFSNQPIPGI-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Tested in vitro for inhibitory concentration against CCRF-CEM human Leukemic lymphoblast by using GAR FTase as primary target
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 439.43, ALogP 1.15, HBA 8, HBD 5, PSA 188.62, QED 0.32
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: JZFUGVVDFKRRDX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.62, ALogP 4.92, HBA 4, HBD 1, PSA 44.39, QED 0.37
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c2c1CCSC2=O
InChIKey: NJPFUDJNLIHKEL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 355.46, ALogP 4.31, HBA 5, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccccc2)cc1
InChIKey: WKFITCNCHMQXOA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.59, ALogP 5.16, HBA 4, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: XBTOAXDXEWFSSU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3ccco3)CC2)c2ccccc2)cc1
InChIKey: DJVBTASHFYCXHN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 404.55, ALogP 4.64, HBA 4, HBD 0, PSA 28.85, QED 0.49
Compound (SMILES): CCc1cnccc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: VKYMAXGZPKUBLB-ORSPOGDCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.69, ALogP 6.04, HBA 5, HBD 1, PSA 71.89, QED 0.35
Compound (SMILES): O=C1c2ccoc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: QKOGDLJCRXBSED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 382.44, ALogP 4.57, HBA 5, HBD 0, PSA 59.48, QED 0.66
Compound (SMILES): COc1cc(O)c2c(O)c3c(cc2c1-c1c(OC)cc(OC)c2c(OC)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: OGLPFNHXTUEWNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in coupled transfer assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 602.64, ALogP 6.31, HBA 10, HBD 2, PSA 129.98, QED 0.27
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1cccc([N+](=O)[O-])c1)N2C
InChIKey: FFGDCGSTWMKRRN-CMAYJEJSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.37, ALogP 2.17, HBA 7, HBD 1, PSA 111.01, QED 0.5
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCCO)c1CCC
InChIKey: JFFLSWVXJMUUFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 415.56, ALogP 4.7, HBA 6, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): CCSC(=O)c1c(CC)nc(-c2ccccc2)c(C(=O)OCCF)c1CC
InChIKey: ZHOWYLFZKMSPTC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 389.49, ALogP 4.89, HBA 5, HBD 0, PSA 56.26, QED 0.6
Compound (SMILES): c1cc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)co1
InChIKey: AOICDANERLKBGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 390.49, ALogP 3.09, HBA 6, HBD 1, PSA 66.12, QED 0.53
Compound (SMILES): CCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCC(F)(F)C(F)(F)F
InChIKey: CFXTXARKEUSPHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 489.51, ALogP 6.51, HBA 5, HBD 0, PSA 56.26, QED 0.3
Compound (SMILES): C(=C/c1cccs1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: VHARAMYFMYXHSB-NTUHNPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.61, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): C(=C/c1ccco1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: RISQRACQCSRCMX-NTUHNPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 402.54, ALogP 4.72, HBA 4, HBD 0, PSA 28.85, QED 0.52
Compound (SMILES): c1cnc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1
InChIKey: KDIBFAUPWUSDGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 388.48, ALogP 2.29, HBA 7, HBD 1, PSA 78.76, QED 0.55
Compound (SMILES): c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1
InChIKey: VIRXHPTUPCUXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.5, ALogP 2.22, HBA 6, HBD 2, PSA 81.66, QED 0.51
Compound (SMILES): CCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCCCF
InChIKey: PCKXPIQJKLNHMF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 9.67 nM (pChEMBL 8.020000457763672)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.37
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCCO
InChIKey: YKKPZLCOBPPVSV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.56, ALogP 4.7, HBA 6, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): C(=C/c1cccnc1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: YSAFNOWLHUYIBH-CSKARUKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 413.56, ALogP 4.52, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCCF
InChIKey: JXBGFOUKACFCGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.47