lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: DZUXYVDMWRUWQY-DGCLKSJQSA-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 244.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1ccccc1
InChIKey: ACAQTMICMMVXHA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.62, ALogP 4.78, HBA 3, HBD 2, PSA 34.3, QED 0.55
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(NO)cc2)CC1=O)C(=O)c1nccs1
InChIKey: CVSGRNFJWWRTEX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 552.64, ALogP -0.59, HBA 10, HBD 6, PSA 210.91, QED 0.06
Compound (SMILES): O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: SVQOMEYUUQCQRA-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.68, ALogP 5.14, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: DZPHGKIJCOENSY-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 449.62, ALogP 4.59, HBA 3, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): C(=C/c1ccc(Cc2ccccc2)cc1)\CN1CCCC1
InChIKey: MRUPLPSMWVNVTB-RMKNXTFCSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 277.41, ALogP 4.39, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O
InChIKey: ZSJLQEPLLKMAKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.22, ALogP -2.89, HBA 8, HBD 5, PSA 151.92, QED 0.27
Compound (SMILES): ClCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: HTRITDVQTYLHKC-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 328.68, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C=CCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: FPHSAPRRIZSVDD-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 306.25, ALogP 4.13, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1ccc(Cl)cc1
InChIKey: AXEVTXYFZSFYFE-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 465.07, ALogP 5.43, HBA 3, HBD 2, PSA 34.3, QED 0.48
Compound (SMILES): CCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: BRQVGMJTCISYCF-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 308.26, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: WDDYLBZQWILXBT-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.75, ALogP 5.94, HBA 3, HBD 2, PSA 34.3, QED 0.49
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(N)cc2)CC1=O)C(=O)c1nccs1
InChIKey: USOMDFGGPGKLNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.64, ALogP -0.81, HBA 9, HBD 5, PSA 204.67, QED 0.08
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O)C(=O)c1nccs1
InChIKey: ZBVYLSGNYFWNNU-UHFFFAOYSA-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 566.62, ALogP -0.48, HBA 10, HBD 4, PSA 221.79, QED 0.06
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O)C(=O)c1nccs1
InChIKey: PZAPLRNNUDVYPI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 589.62, ALogP 0.63, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1=O)C(=O)c1nccs1
InChIKey: XGMGKLUYPCOPLS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 624.96, ALogP 1.57, HBA 8, HBD 4, PSA 178.65, QED 0.1
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCNC(=N)N)C(=O)c3nccs3)C(=O)C2)cc1
InChIKey: XMFDJXNJXYHVID-UHFFFAOYSA-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 546.64, ALogP -0.52, HBA 9, HBD 4, PSA 202.44, QED 0.12
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc(F)cc1C(F)(F)F
InChIKey: WTQCOABHBBAPPQ-UXMRNZNESA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 571.53, ALogP 4.4, HBA 4, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: CEKDCNUHZKZGEF-UXMRNZNESA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 621.53, ALogP 5.28, HBA 4, HBD 3, PSA 115.81, QED 0.28
Compound (SMILES): c1ccc(Cc2ccc(COCCN3CCCC3)cc2)cc1
InChIKey: ZQTHDWMEVQKRKN-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): c1ccc(Cc2ccc(CCCN3CCCC3)cc2)cc1
InChIKey: IUPZSGDMAHBSBB-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 279.43, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COc1cc(Cc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
InChIKey: IZHAPGIQLJJHSW-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 SKBr3 cells
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 401.47, ALogP 2.45, HBA 9, HBD 1, PSA 106.54, QED 0.58
Compound (SMILES): c1ccc(OCC2CCC3CN(c4ncccn4)CCN3C2)cc1
InChIKey: IAMSHZCIGNPBQZ-UHFFFAOYSA-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 324.43, ALogP 2.46, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)cc1
InChIKey: MODXFPMFSNERRA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 551.65, ALogP -0.59, HBA 9, HBD 3, PSA 190.38, QED 0.13
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: ZWLYTGBEZLXBKP-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 297.4, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CCC(=O)N2CCCCC2)C1=O)C(=O)c1nccs1
InChIKey: MYQKBPJRAYNLQP-BJKOFHAPSA-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 674.85, ALogP 0.91, HBA 9, HBD 4, PSA 198.96, QED 0.09
Compound (SMILES): [O-][S+](CCN1CCCC1)c1ccc(Cc2ccccc2)cc1
InChIKey: BRRFYMZVQZESKP-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.47, ALogP 3.48, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: VIJWTJWNQTYPSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 3.95, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CC(=O)N2CCCCC2)C1=O)C(=O)c1nccs1
InChIKey: BMORWMVRWCHRDH-XZOQPEGZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 660.82, ALogP 0.52, HBA 9, HBD 4, PSA 198.96, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@@H](CC(=O)N2CCCCC2)C1=O)C(=O)c1nccs1
InChIKey: BMORWMVRWCHRDH-GOTSBHOMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 660.82, ALogP 0.52, HBA 9, HBD 4, PSA 198.96, QED 0.1
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ccc(F)cc4)CCN3C2)cc1
InChIKey: YBGMRLZOHGQJTB-UZLBHIALSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 358.43, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): c1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: IAMSHZCIGNPBQZ-SJORKVTESA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 324.43, ALogP 2.46, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1=O)C(=O)c1nccs1
InChIKey: FJQKOLNFNAVZOQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 590.51, ALogP 0.91, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O)C(=O)c1nccs1
InChIKey: FRAYXFXHPHNXPH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 556.07, ALogP 0.26, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): Cc1c(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)sc2ccc(Cl)cc12
InChIKey: MNVVFWIYSOOEQC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 626.19, ALogP 1.57, HBA 9, HBD 3, PSA 181.15, QED 0.12
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: WRHKZVFBIZOZCV-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.43, ALogP 4.55, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: QQSLHONKFQQQNS-UXMRNZNESA-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 564.62, ALogP 1.89, HBA 6, HBD 4, PSA 175.97, QED 0.29
Compound (SMILES): C1=CC2CCC1CN2CCOc1ccc(Cc2ccccc2)cc1
InChIKey: NMUGFBLMEOSJGP-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.45, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CC1CCCC(C)N1CCOc1ccc(Cc2ccccc2)cc1
InChIKey: ZLTJCKKPCLOWLK-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 323.48, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: MPVPVMCQPGYYCE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [2beta-3H]androstenedione as substrate in presence of NADPH
Measurement: IC50 = 27.04 nM (pChEMBL 7.570000171661377)
Descriptors: MW 212.3, ALogP 3.12, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: UKVLTPAGJIYSGN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at recombinant human alpha2c adrenergic receptor expressed in CHOK1 cells co-expressing Gqi5 assessed as induction of cytoplasmic calcium mobilization measured for 40 secs by fluorometric analysis
Measurement: EC50 = 338844.16 nM (pChEMBL 3.4700000286102295)
Descriptors: MW 257.12, ALogP 2.92, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2ccc(-c3ccccc3)cc2)c1
InChIKey: IYWXIPDHUOCHLM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.64, ALogP 3.99, HBA 4, HBD 5, PSA 134.09, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: UZDJXPGRSXEUQF-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.98, ALogP 3.8, HBA 6, HBD 3, PSA 158.95, QED 0.25
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: MAUMVJHUMXPCFT-UXMRNZNESA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 560.56, ALogP 3.16, HBA 7, HBD 3, PSA 168.18, QED 0.24
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)CC1=O)C(=O)c1nccs1
InChIKey: VMOIYDCLDVVDJV-UHFFFAOYSA-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 604.74, ALogP 0.73, HBA 10, HBD 4, PSA 191.54, QED 0.1
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3ccccc23)CC1=O)C(=O)c1nccs1
InChIKey: FEAFEDHUTJTGEV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 571.69, ALogP 0.76, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): CN1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: GQTJCULGXVQYFK-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 310.44, ALogP 2.9, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): COc1ccc(-c2cccnc2C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: SIXJMSJQDGDEAK-XLTVJXRZSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 592.65, ALogP 4.31, HBA 6, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccnc2ccccc12
InChIKey: NISAMLYJCPALLS-QBHOUYDASA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 536.59, ALogP 3.79, HBA 5, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): C1=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CCNC1
InChIKey: HTCNEAVLUQFJGK-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 295.43, ALogP 3.18, HBA 2, HBD 2, PSA 31.06, QED 0.91
Compound (SMILES): S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1cccc2ccccc12
InChIKey: NYUGENFOMDVBBK-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.68, ALogP 5.93, HBA 3, HBD 2, PSA 34.3, QED 0.34
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIKey: DDSFKIFGAPZBSR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.27, ALogP 2.53, HBA 5, HBD 1, PSA 89.9, QED 0.69
Compound (SMILES): c1csc(Cc2ccc(OCCN3CCCC3)cc2)n1
InChIKey: BWRIUOMUWPGVPO-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 288.42, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): c1cncc(Cc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: KAFCMTIBCAFDTA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.39, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCNCC3)cc2)cc1
InChIKey: VRPNVHVTNVFZRU-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 296.41, ALogP 2.56, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)cc1
InChIKey: LUSFCTSUDCCYLQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 183.21, ALogP 1.8, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): Cc1ccc(C(=S)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: HABWSRPOQAASQH-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.65, ALogP 5.08, HBA 3, HBD 2, PSA 34.3, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCCC(CCC2CCNCC2)C1=O)C(=O)c1nccs1
InChIKey: WXOQKHJVZGIOPQ-QRWMCTBCSA-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 491.66, ALogP 1.09, HBA 7, HBD 5, PSA 153.3, QED 0.13
Compound (SMILES): c1nc(Cc2ccc(OCCN3CCCC3)cc2)cs1
InChIKey: OQSBOXPXDFAPCA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 288.42, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): c1ccc(Cc2ccc(SCCN3CCCC3)cc2)cc1
InChIKey: LQDRKUOXDLKKMZ-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 297.47, ALogP 4.47, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FDTXALAYOAEXNF-RIYZIHGNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 547.66, ALogP 0.22, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): COc1ccc(C(=S)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: BOLDNDBTKLPEPH-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.65, ALogP 4.78, HBA 4, HBD 2, PSA 43.53, QED 0.5
Compound (SMILES): C[C@@H](CC(=O)O)N1CC(=O)N(C(C)(C)C)c2c(Cl)cc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: AKHLJKBUPDHNIH-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.98, ALogP 3.47, HBA 4, HBD 3, PSA 127.79, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CXNOWOFEXHGEMS-BJKOFHAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 625.78, ALogP 1.36, HBA 8, HBD 4, PSA 178.65, QED 0.09
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCC(CN)CC2)c1
InChIKey: MQUBTFOGHAXXQG-AJTFCVKESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.57, ALogP 2.19, HBA 4, HBD 5, PSA 134.09, QED 0.3
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YYFKUOMPABOQQM-SKCDSABHSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.55, ALogP 3.11, HBA 5, HBD 3, PSA 139.6, QED 0.4
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3nonc23)CC1=O)C(=O)c1nccs1
InChIKey: JJRYZBCRPZTUNJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 563.62, ALogP -0.86, HBA 11, HBD 4, PSA 217.57, QED 0.1
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3cccnc23)CC1=O)C(=O)c1nccs1
InChIKey: CVLTYFQCFUHCBP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 572.67, ALogP 0.16, HBA 9, HBD 4, PSA 191.54, QED 0.11
Compound (SMILES): CCCN1CCC[C@@H]2c3c(O)cccc3OC[C@H]21
InChIKey: UKQPRJSOSVDGII-NWDGAFQWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 247.34, ALogP 2.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: RSGLTGKZCWTZKK-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 549.68, ALogP 0.18, HBA 8, HBD 5, PSA 187.44, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FPCUFEVBLCPBFN-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 535.65, ALogP -0.25, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CCC1=O)C(=O)c1nccs1
InChIKey: LLMLAEGMCACBLY-GOSISDBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.68, ALogP 0.14, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C(=O)[C@@H]1Cc1ccccc1
InChIKey: DHJRGLZHLQHNCV-ROUUACIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 549.68, ALogP -0.42, HBA 8, HBD 3, PSA 181.15, QED 0.14
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C(=O)[C@H]1Cc1ccccc1
InChIKey: DHJRGLZHLQHNCV-ZWKOTPCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.68, ALogP -0.42, HBA 8, HBD 3, PSA 181.15, QED 0.14
Compound (SMILES): Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: JYTDMONWVZXEMX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 197.24, ALogP 2.11, HBA 3, HBD 0, PSA 41.61, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: ZWJAIUSAQVAYBU-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.53, ALogP 2.64, HBA 5, HBD 3, PSA 128.7, QED 0.43
Compound (SMILES): CCCN1CCC[C@@H]2c3ccccc3OC[C@H]21
InChIKey: QZAIELPUDDKTFH-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 231.34, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCN1CCC[C@@H]2c3cccc(O)c3OC[C@H]21
InChIKey: BJMSUUATNLDQQZ-DGCLKSJQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN[C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CVVJWXLMPOAYBP-DLBZAZTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 471.59, ALogP 0.12, HBA 7, HBD 5, PSA 153.3, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2cccc(Cl)c2)c1
InChIKey: DHHRDAFJGXXXRG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 455.99, ALogP 2.98, HBA 4, HBD 5, PSA 134.09, QED 0.31
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: JREFABWTIILFKQ-SKCDSABHSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.56, ALogP 3.46, HBA 6, HBD 3, PSA 158.95, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: OXNRBEMASLTOMU-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.65, ALogP 0.88, HBA 9, HBD 5, PSA 189.13, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CCC(=O)O)C1=O)C(=O)c1nccs1
InChIKey: SYSYKLZQEKYYOI-RBUKOAKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 607.72, ALogP -0.02, HBA 9, HBD 5, PSA 215.95, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: MLRNFSVKZBPRQY-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 589.59, ALogP 3.81, HBA 5, HBD 3, PSA 132.88, QED 0.33
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1
InChIKey: XVYKWJGEFVQTSM-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 485.65, ALogP 5.44, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1
InChIKey: CILLXOQPSGIMRZ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.04, ALogP 4.94, HBA 3, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)C1CCCCC1
InChIKey: BARRGRIMEJNOGZ-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.6, ALogP 4.51, HBA 3, HBD 2, PSA 51.37, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2
InChIKey: JXYMYIOBDAVBFP-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 2.3, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: HSPQOFOFQPRHNO-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 272.39, ALogP 2.69, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCCc2ccccc2)c2ccccc2)c1
InChIKey: JXOFUTQSALVIIG-OAQYLSRUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 400.48, ALogP 2.8, HBA 3, HBD 4, PSA 108.07, QED 0.34
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](C(=O)NCC2CCC(CN)CC2)C2CCCCC2)c1
InChIKey: TVYFDCVFWFDOMI-BPZDKFOGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 427.59, ALogP 2.53, HBA 4, HBD 5, PSA 134.09, QED 0.32
Compound (SMILES): c1ccc(NCc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: UNVYLYMRGBRHDL-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.41, ALogP 3.77, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): c1ccc(CNc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: JQXVXZGWSSYBLB-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 296.41, ALogP 3.77, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN[C@@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: AWIQGIMATAEJMQ-STQMWFEESA-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 480.6, ALogP -1.86, HBA 8, HBD 8, PSA 215.2, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CC(=O)O)C1=O)C(=O)c1nccs1
InChIKey: OUDNSCJTJRJDGT-ZWKOTPCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 593.69, ALogP -0.41, HBA 9, HBD 5, PSA 215.95, QED 0.08
Compound (SMILES): O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1ccccc1
InChIKey: PXVYHTIMEYCNCY-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.55, ALogP 4.24, HBA 3, HBD 2, PSA 51.37, QED 0.63
Compound (SMILES): NC(=O)c1cccc2c1[C@@H]1CCN(CCCCl)[C@@H]1CC2
InChIKey: GEBJBFHSEJGFDJ-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 292.81, ALogP 2.52, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): FCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: RZBVNNAVUAHSRN-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 312.23, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c1
InChIKey: QECWDDCSLZBFTF-HXUWFJFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 386.45, ALogP 2.76, HBA 3, HBD 4, PSA 108.07, QED 0.37
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCc2ccc(CN)cc2)c2ccccc2)c1
InChIKey: YQWVGDFILOLCNS-OAQYLSRUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.5, ALogP 2.22, HBA 4, HBD 5, PSA 134.09, QED 0.28
Compound (SMILES): COc1cc(Cc2ccccc2)ccc1OCCN1CCCC1
InChIKey: OGMNGJTVIJQPQR-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.43, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Clc1cc(Cc2ccccc2)ccc1OCCN1CCCC1
InChIKey: VARRYIIVLBTVMO-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.84, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIKey: HHXMIWYEGYZWLB-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.54, ALogP 3.24, HBA 4, HBD 3, PSA 115.81, QED 0.43
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIKey: QXWNESOGWFJDFR-RHSMWYFYSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 360.41, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): COc1ccc2c(c1)c(CCC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: WVVBIGSVJFEXAF-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 402.29, ALogP 4.79, HBA 3, HBD 1, PSA 51.46, QED 0.65
Compound (SMILES): c1ccc(CSc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: LKZYFKFAKABQJN-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 313.47, ALogP 4.45, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CCCCCCCOc1ccc(OCCN2CCCC2)cc1
InChIKey: HREPIZMYDARKAH-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.46, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cc(F)c(F)cc1F
InChIKey: JAPQVBMKHYMVRJ-UXMRNZNESA-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 539.51, ALogP 3.66, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: CTBDNAHBIPBRTI-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 262.31, ALogP 3.43, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(C2CCCCC2)cc1
InChIKey: YAEMCNDAIHEJGL-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 268.36, ALogP 3.81, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1=O
InChIKey: QURFFOZMRDDRRV-LYKKTTPLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against human Cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 1.8, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): c1ccc(COc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: BBUWRFSVSNGYDB-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 297.4, ALogP 3.74, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): c1ccc(CCc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: VCHAOIYZBSFPRP-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 295.43, ALogP 3.95, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1cccc2ccccc12
InChIKey: OTCTVKIZNXONJH-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 464.61, ALogP 5.39, HBA 3, HBD 2, PSA 51.37, QED 0.4
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-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 621.74, ALogP -0.14, HBA 10, HBD 3, PSA 207.45, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCC1=O
InChIKey: FETGIINWKFBKIT-LYKKTTPLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against human Cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3C(=O)C(C)C)CC[C@H]21
InChIKey: FXKWSBLKVYEGAY-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 285.43, ALogP 4.04, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CSCC[C@@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)NCC1CCC(CN)CC1
InChIKey: ZCFOBVPPKXVRJZ-JTTJXQCZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 419.6, ALogP 1.7, HBA 5, HBD 5, PSA 134.09, QED 0.29
Compound (SMILES): c1cc(OCCN2CCCC2)ccc1CC1CCCCC1
InChIKey: VZLGFRFRHCTFOI-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 287.45, ALogP 4.28, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(C[C@H](C)CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: AXFSURYONUFFTK-AWEZNQCLSA-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): COCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: RXNMHOXFFXCXMM-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.24, ALogP 3.2, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c(CCC(C)C(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: SHQVLLYZMUMEPR-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 430.34, ALogP 5.42, HBA 3, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): C=CCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: LEIMRNZHCBXFFR-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 256.35, ALogP 2.08, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: ZAOMCAZYWCQAGK-ZYHUDNBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 266.18, ALogP 3.18, HBA 1, HBD 0, PSA 3.24, QED 0.7