lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CCCc4ccccc43)CC2)C1c1ccc(F)c(F)c1
InChIKey: ONHPZAPIATURQR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 566.65, ALogP 4.95, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC/C(CC3=C[C@H](C)OC3=O)=N\O)O2)O1
InChIKey: GVLSVKGOFMNFEM-OBZGEOOZSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 635.93, ALogP 8.33, HBA 8, HBD 3, PSA 117.81, QED 0.03
Compound (SMILES): CCSc1nc2cc(OC)c(OC)cc2c(=O)o1
InChIKey: KBXOLEQEDIJJDD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.31, ALogP 2.32, HBA 6, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): CCSc1nc2ccc(NC(C)=O)cc2c(=O)o1
InChIKey: OLNAYGZVLZYUSP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 264.31, ALogP 2.26, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CCSc1nc2cccc(C)c2c(=O)o1
InChIKey: XGSNQNCVCHMDJU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 221.28, ALogP 2.61, HBA 4, HBD 0, PSA 43.1, QED 0.73
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)o1
InChIKey: QSVKZYFMCBLPPY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 265.29, ALogP 1.84, HBA 6, HBD 0, PSA 69.4, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: VRERDSWPFMZSEX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 557.6, ALogP 3.41, HBA 7, HBD 2, PSA 103.45, QED 0.38
Compound (SMILES): N#Cc1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: UTAKSYGAZXEURO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 408.55, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccccc3Br)sc3ccccc23)CC1
InChIKey: ZBNZNZVIXLMNNZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 473.48, ALogP 5.81, HBA 4, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): CN(C)C1CCN(CCc2c(/C=N/Nc3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: ZRNGRJDMSCGTRE-JVWAILMASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.49, ALogP 6.22, HBA 5, HBD 1, PSA 30.87, QED 0.33
Compound (SMILES): CN(C)C1CCN(CCc2c(/C=N/c3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: IPILACTUNUEWJI-JVWAILMASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.47, ALogP 6.53, HBA 4, HBD 0, PSA 18.84, QED 0.39
Compound (SMILES): Cc1cc(N)cc2nc(NC(C)C)oc(=O)c12
InChIKey: ADIOVGWIANADRA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 233.27, ALogP 1.9, HBA 5, HBD 2, PSA 81.15, QED 0.77
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccccc3CO)sc3ccccc23)CC1
InChIKey: DDGQJNYCUJZJJI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.61, ALogP 4.54, HBA 5, HBD 1, PSA 35.94, QED 0.58
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccccc3C=O)sc3ccccc23)CC1
InChIKey: HKSQRNORMIJZJN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 422.59, ALogP 4.86, HBA 5, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc2nonc2c1
InChIKey: LUKZCSDJGOLWJZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 590.64, ALogP 3.04, HBA 10, HBD 2, PSA 156.2, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F
InChIKey: RUSCEAPEVNUTMN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 584.62, ALogP 3.78, HBA 7, HBD 2, PSA 117.28, QED 0.36
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIKey: IDMZEPFANZTGIU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 375.36, ALogP 3.09, HBA 7, HBD 0, PSA 116.72, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIKey: VBPNIRNKMDDCEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 360.39, ALogP 3.19, HBA 6, HBD 0, PSA 82.81, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIKey: ADLGAUNURHWNKW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.39, ALogP 3.49, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: ONUNOWVVELQNRN-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
Compound (SMILES): Cc1ccccc1OCc1sc2ccccc2c1CCN1CCC(N(C)C)CC1
InChIKey: YYEIVULPNLLUHN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 408.61, ALogP 5.36, HBA 4, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CCc1cc(N)cc2nc(NC(C)C)oc(=O)c12
InChIKey: XLEAHYSLMVXVSX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 247.3, ALogP 2.15, HBA 5, HBD 2, PSA 81.15, QED 0.81
Compound (SMILES): CCc1cc(OC)cc2nc(NC(C)C)oc(=O)c12
InChIKey: BIJLNOVPCNFMKR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 262.31, ALogP 2.58, HBA 5, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): Cc1cc(N(C)C)cc2nc(NC(C)C)oc(=O)c12
InChIKey: GFCPSNKLIMJVSG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 261.32, ALogP 2.38, HBA 5, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): Cc1cccc2nc(C(F)(F)C(F)(F)C(F)(F)F)oc(=O)c12
InChIKey: QWZDBQXFEIGRSU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.17, ALogP 3.79, HBA 3, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): O=c1oc(C(F)(F)C(F)(F)C(F)(F)F)nc2ccccc12
InChIKey: LEJAJVFLTGIPPE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 315.14, ALogP 3.48, HBA 3, HBD 0, PSA 43.1, QED 0.8
Compound (SMILES): O=c1oc(C(F)(F)C(F)(F)F)nc2ccccc12
InChIKey: WXMMQUGZWDEFLD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 265.14, ALogP 2.84, HBA 3, HBD 0, PSA 43.1, QED 0.74
Compound (SMILES): COc1cccc2nc(C(F)(F)F)oc(=O)c12
InChIKey: VMXAAQLRBIZSAJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 245.16, ALogP 2.22, HBA 4, HBD 0, PSA 52.33, QED 0.77
Compound (SMILES): Cc1cccc2c(=O)oc(C(F)(F)F)nc12
InChIKey: GLILAGGVEKCBNO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 229.16, ALogP 2.52, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): CC(C)=CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: PTQDCTWMECJFBE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 309.33, ALogP 2.28, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): Cc1ccc(OCc2sc3ccccc3c2CCN2CCC(N(C)C)CC2)cc1
InChIKey: QBNZAJFXHNOFHJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 408.61, ALogP 5.36, HBA 4, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)C1C2
InChIKey: WWQRFGGUJLZJAY-YBFXNURJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIKey: GGVVUZKWLRJYDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 343.4, ALogP 3.52, HBA 4, HBD 1, PSA 76.38, QED 0.74
Compound (SMILES): Nc1nc(N)c2c(ncc3c2ccn3Cc2ccc(Cl)cc2Cl)n1
InChIKey: TXVAXIDEEBXFCZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.22, ALogP 3.5, HBA 6, HBD 2, PSA 95.64, QED 0.57
Compound (SMILES): Cc1c(CNc2ccc(Cl)c(C(=O)NC(CC(=O)O)C(=O)O)c2)ccc2nc(N)nc(N)c12
InChIKey: SGUMXALIXOMJSH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.89, ALogP 2.03, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): CCc1cc(N(C)C)cc2nc(NC(C)C)oc(=O)c12
InChIKey: DWYFQVVLCAQPFV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 275.35, ALogP 2.64, HBA 5, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): Cc1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: PIBKMDNTXVBQNJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.56, ALogP 5.81, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): FC(F)(F)c1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: LALMBRZEIUEEIY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 451.53, ALogP 6.52, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): Fc1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: CWSRCSCGTHQTFM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.52, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SFQLGHQUUPLEHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 83-120
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 464.92, ALogP 5.08, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZVVJMBSLHODZLV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 460.5, ALogP 4.43, HBA 9, HBD 2, PSA 124.4, QED 0.37
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(I)cc3)C1C2
InChIKey: JVWALUCLXYLHJN-YBFXNURJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 459.33, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(Br)cc3)sc3ccccc23)CC1
InChIKey: BTWNZYQCFVVOLW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.48, ALogP 5.81, HBA 4, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): CC(C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
InChIKey: MMSNEKOTSJRTRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: 5-lipoxygenase Inhibitory activity was measured by enzyme immunoassay using human whole blood stimulated with calcium ionophore (A23187) and LTB4 (leukotriene B4)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.37, ALogP 2.99, HBA 3, HBD 2, PSA 66.56, QED 0.52
Compound (SMILES): c1ccc(COc2ccc3c(c2)OCO3)cc1
InChIKey: JEUUXPKQEVMAEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 228.25, ALogP 2.99, HBA 3, HBD 0, PSA 27.69, QED 0.81
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIKey: GLZBSYJFCDWJCM-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 432.55, ALogP 1.54, HBA 5, HBD 4, PSA 134.37, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@@H](N)Cc2cccc(C(=N)N)c2)CC1
InChIKey: RXIWFKTYURFNOC-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 353.45, ALogP -1.06, HBA 5, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: IGTAIAYFSLGGFF-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 402.52, ALogP 1.53, HBA 4, HBD 4, PSA 125.14, QED 0.41
Compound (SMILES): N#Cc1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: OQKBUEOIKFHGHT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.55, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): COC(c1ccc(Cl)cc1Cl)c1sc2ccccc2c1CCN1CCC(N(C)C)CC1
InChIKey: LJDAALZDONFJEB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.5, ALogP 6.51, HBA 4, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): Clc1ccc(OCc2sc3ccccc3c2CCCN2CCCCC2)cc1
InChIKey: RRAPWZWBXONTGN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.99, ALogP 6.55, HBA 3, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: MMJIOQBMUWSARZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 599.61, ALogP 3.9, HBA 7, HBD 2, PSA 124, QED 0.33
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3cccc(F)c3)CC2)C(=O)N1
InChIKey: FSLHHCTXUZIEFO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 599.61, ALogP 3.9, HBA 7, HBD 2, PSA 124, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)N[C@H](C(=O)C(F)(F)C(=O)O)C(C)C)C1Cc2ccccc2C1
InChIKey: CHHLKVBHQKGYMN-UIOOFZCWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.65, ALogP 3.36, HBA 6, HBD 3, PSA 142.11, QED 0.3
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)[C@@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(C)C
InChIKey: YHHXDFWUDUOLCT-NSOVKSMOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 629.7, ALogP 3.84, HBA 7, HBD 2, PSA 131.11, QED 0.24
Compound (SMILES): CC(CN1CCC(N(C)C)CC1)c1c(COc2ccc(Cl)cc2Cl)sc2ccccc12
InChIKey: VCNDHWSJWTZENG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.5, ALogP 6.92, HBA 4, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc2ccc(O)cc2cc1O
InChIKey: YIWCLGNAOVJSOA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human purified recombinant pp60c-src tyrosine kinase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.29, ALogP 3.21, HBA 4, HBD 4, PSA 89.79, QED 0.58
Compound (SMILES): CCCCOC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DCKHDUGQQROSRP-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.56, ALogP 3.36, HBA 5, HBD 3, PSA 122.34, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(Cl)cc1
InChIKey: LMLCPHRNHLEZIN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 583.09, ALogP 4.16, HBA 7, HBD 2, PSA 117.28, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(C)cc1
InChIKey: WCGXKZZNDLNAMK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.67, ALogP 3.81, HBA 7, HBD 2, PSA 117.28, QED 0.37
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(Cl)cc3)sc3ccccc23)CC1
InChIKey: UVIAQSWZDRTCNP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 429.03, ALogP 5.7, HBA 4, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): Clc1ccc(OCc2sc3ccccc3c2CCN2CCCCC2)cc1
InChIKey: SFUQQGXIEGRNKO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.96, ALogP 6.16, HBA 3, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): Clc1ccc(OCc2sc3ccccc3c2CN2CCCCC2)cc1
InChIKey: YIFFWUWGIPXPGW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.93, ALogP 6.12, HBA 3, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): OCCn1nnc(-c2ccncc2)n1
InChIKey: PANKYZMTKOOPLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.19, ALogP -0.27, HBA 6, HBD 1, PSA 76.72, QED 0.72
Compound (SMILES): N#CCCn1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)n1
InChIKey: XKPAGPLTNXXBHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.33, ALogP 2.97, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: WURWJPCCHUZQHY-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 450.54, ALogP 3.26, HBA 5, HBD 2, PSA 95, QED 0.64
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F
InChIKey: RGDXUISAOHECQH-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 456.52, ALogP 3.47, HBA 5, HBD 2, PSA 95, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc21
InChIKey: OGXMGJGFLBSEJW-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H]-BRL 43694 from NG-108-15 cell membranes
Measurement: Ki = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 346.86, ALogP 3.09, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): COCc1cc(Br)ccc1OCc1sc2ccccc2c1CCN1CCC(N(C)C)CC1
InChIKey: QWYAOOCDROWOKG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.53, ALogP 5.96, HBA 5, HBD 0, PSA 24.94, QED 0.35
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(Br)cc3CO)sc3ccccc23)CC1
InChIKey: VSDGMNFJZBSRSC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.51, ALogP 5.3, HBA 5, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(Br)cc3C(F)(F)F)sc3ccccc23)CC1
InChIKey: JCYZHZLOVJMVOX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 541.48, ALogP 6.83, HBA 4, HBD 0, PSA 15.71, QED 0.33
Compound (SMILES): Cc1cc(Br)ccc1OCc1sc2ccccc2c1CCN1CCC(N(C)C)CC1
InChIKey: VIVUAJAVSCRXCV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 487.51, ALogP 6.12, HBA 4, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): CN(C)C1CCN(CCc2c(CNc3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: NENJOUUKLFZAFH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.49, ALogP 6.39, HBA 4, HBD 1, PSA 18.51, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1c1nc2ccccc2c(=O)o1)C(=O)NCC(N)=O
InChIKey: DZIGFPMIBBAUTG-HOTGVXAUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.48, ALogP 0.29, HBA 7, HBD 3, PSA 147.63, QED 0.55
Compound (SMILES): Cc1nc2ccccc2c(=O)o1
InChIKey: WMQSKECCMQRJRX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 161.16, ALogP 1.5, HBA 3, HBD 0, PSA 43.1, QED 0.59
Compound (SMILES): COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIKey: JHAYORQLJMSTOO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 618.61, ALogP 2.26, HBA 8, HBD 3, PSA 146.54, QED 0.21
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIKey: FXFOLWSUKNFCFK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 600.62, ALogP 2.13, HBA 8, HBD 3, PSA 146.54, QED 0.28
Compound (SMILES): CN(C)C1CCN(CCc2c(CO)sc3ccccc23)CC1
InChIKey: CZCXXGGRDZNOIA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 318.49, ALogP 2.96, HBA 4, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): COc1cc(CC2NCCc3c(F)c(O)c(O)c(F)c32)cc(OC)c1OC
InChIKey: JSUCHNUEMCJTOS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea after treatment with the compound
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.38, ALogP 2.83, HBA 6, HBD 3, PSA 80.18, QED 0.69
Compound (SMILES): N#CCCn1nnc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIKey: WMUOYHGYZIVXTH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.79, ALogP 3.49, HBA 6, HBD 0, PSA 76.62, QED 0.69
Compound (SMILES): N#CCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
InChIKey: CJRBQVCIDSDTGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.79, ALogP 3.49, HBA 6, HBD 0, PSA 76.62, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(COC2C3CCN(CC3)C2C(c2ccccc2)C2CCCCC2)cc(C(F)(F)F)c1
InChIKey: XHNPKKNIQBKPHA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 525.58, ALogP 8.07, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3C(F)(F)F)CC2)C1c1ccc(F)c(F)c1
InChIKey: HXUMKMQRTFHLCC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 577.64, ALogP 7.26, HBA 5, HBD 0, PSA 45.14, QED 0.18
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)C(C)=N1
InChIKey: JCTVCYAMDFKFLR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 564.68, ALogP 5.54, HBA 7, HBD 0, PSA 78.16, QED 0.26
Compound (SMILES): CCSc1nc2ccccc2c(=O)o1
InChIKey: KAWPIPMYRBUMHF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 207.25, ALogP 2.3, HBA 4, HBD 0, PSA 43.1, QED 0.71
Compound (SMILES): CSc1nc2cccc(C)c2c(=O)o1
InChIKey: JFECUYUYTZPHEV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 207.25, ALogP 2.22, HBA 4, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): CSc1nc2ccccc2c(=O)o1
InChIKey: KFSXSHARFWOYTD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 193.23, ALogP 1.91, HBA 4, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): COc1cc2nc(OCc3ccccc3)oc(=O)c2cc1OC
InChIKey: JGKWQCHJWXQXIR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 313.31, ALogP 2.78, HBA 6, HBD 0, PSA 70.79, QED 0.72
Compound (SMILES): CCCCN(CCCC)c1nc2cccc(CC)c2c(=O)o1
InChIKey: DEHFDFPWJOPMRM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 302.42, ALogP 4.16, HBA 4, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1c1nc2ccccc2c(=O)o1
InChIKey: YMLQRYJRHTYLSX-ROUUACIJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 406.44, ALogP 1.37, HBA 6, HBD 2, PSA 118.53, QED 0.64
Compound (SMILES): CCc1cc(N)cc2nc(N3CCCC3C(=O)N[C@@H](CC(C)C)C(N)=O)oc(=O)c12
InChIKey: APYDNNXFSRUUEM-VYRBHSGPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 415.49, ALogP 1.32, HBA 7, HBD 3, PSA 144.55, QED 0.58
Compound (SMILES): Cc1cccc2c(=O)oc(NCc3ccccc3)nc12
InChIKey: RTXKZAVRFBIDED-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.3, ALogP 3.11, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Nc1ccc(CNc2nc3ccccc3c(=O)o2)cc1
InChIKey: SCLNCYWQHLWYDP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 267.29, ALogP 2.38, HBA 5, HBD 2, PSA 81.15, QED 0.71
Compound (SMILES): Nc1cccc(CNc2nc3ccccc3c(=O)o2)c1
InChIKey: RGNHCNONJGYBTA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.29, ALogP 2.38, HBA 5, HBD 2, PSA 81.15, QED 0.71
Compound (SMILES): O=c1oc(NCc2ccccc2)nc2ccccc12
InChIKey: QDVYYISRSLMIKF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 252.27, ALogP 2.8, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(OC)cc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: VYEWPTHCXXZXSS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 571.63, ALogP 3.72, HBA 7, HBD 2, PSA 103.45, QED 0.37
Compound (SMILES): COC(=O)C(Nc1nc2ccccc2c(=O)o1)c1ccccc1
InChIKey: GSMSNVHMJNESJD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 310.31, ALogP 2.51, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(C#N)cc3Br)sc3ccccc23)CC1
InChIKey: VMOCYNVTLKUVNT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.49, ALogP 5.68, HBA 5, HBD 0, PSA 39.5, QED 0.42
Compound (SMILES): CCCC#CCCSc1ccccc1OC(C)=O
InChIKey: DWPABKWGLDPTEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 262.37, ALogP 3.9, HBA 3, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(CO)cc3Br)sc3ccccc23)CC1
InChIKey: VRAWLOZCCWHRRN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 503.51, ALogP 5.3, HBA 5, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): Cc1ccc(OCc2sc3ccccc3c2CCN2CCC(N(C)C)CC2)c(Br)c1
InChIKey: JWDOLSUXPXUZTH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 487.51, ALogP 6.12, HBA 4, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: FCYFDSIYOJMHFF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 534.65, ALogP 5.91, HBA 6, HBD 0, PSA 68.93, QED 0.3
Compound (SMILES): Brc1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: UNKSVANIANTVBC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 462.43, ALogP 6.26, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)Nc1nc2ccccc2c(=O)o1
InChIKey: AZYLHMRPSHQNSP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.36, ALogP 2.77, HBA 6, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): COC(=O)[C@H](Nc1nc2ccccc2c(=O)o1)c1ccccc1
InChIKey: GSMSNVHMJNESJD-CQSZACIVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 310.31, ALogP 2.51, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Cc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1C
InChIKey: VIENDCBBXXVUAM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 411.59, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)C(=O)Oc2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: XAFUDJXOIRWNFS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 568.58, ALogP 3.53, HBA 7, HBD 2, PSA 117.28, QED 0.31
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3cc(C)cc(C)c3)(c3cc(C)cc(C)c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: DXKDPMJFFBCJSB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 658.79, ALogP 6.89, HBA 5, HBD 2, PSA 90.98, QED 0.2
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OC(=O)Cc2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: JWSQOVQOBFTBTR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 582.6, ALogP 3.67, HBA 7, HBD 2, PSA 117.28, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](Nc1nc2ccccc2c(=O)o1)C(=O)OC
InChIKey: RIMPROCBIPNZTE-CABZTGNLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 290.32, ALogP 2.19, HBA 6, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): Cc1cc(C)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: PXZTVHCMFSPYCK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 411.59, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CCCCC#CCSc1ccccc1OC(C)=O
InChIKey: GXMBHQRROXQUJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 262.37, ALogP 3.9, HBA 3, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): CCCC#CCSc1ccccc1OC(C)=O
InChIKey: MMWWBFVDWFUERO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 248.35, ALogP 3.51, HBA 3, HBD 0, PSA 26.3, QED 0.35
Compound (SMILES): CCC#CCSc1ccccc1OC(C)=O
InChIKey: YSURFXWLBHUJCR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration in DMSO with purified human Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.32, ALogP 3.12, HBA 3, HBD 0, PSA 26.3, QED 0.35
Compound (SMILES): Cc1ccc(OCc2sc3ccccc3c2CCN2CCC(N(C)C)CC2)c(C(C)(C)C)c1
InChIKey: ICTVHDVNJFMPKD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 464.72, ALogP 6.65, HBA 4, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(C(=O)NC3CC4CCC(C3)N4C)cc(Cl)cc21
InChIKey: JKCPJPRSHXMMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity for 5-hydroxytryptamine 3 receptor by displacement of [3H]-BRL 43694 from NG-108-15 cell membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 360.89, ALogP 3.63, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): Cn1c(NS(=O)(=O)c2ccccc2)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: XGQMAYDPDYXFKL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 429.5, ALogP 1.52, HBA 8, HBD 1, PSA 107.99, QED 0.61
Compound (SMILES): Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1Cc1cccc2ccccc12
InChIKey: MSNSVWMURXYFQD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 415.5, ALogP 2.96, HBA 7, HBD 1, PSA 87.84, QED 0.52
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C(N)c1ccccc1
InChIKey: KOSGEDAJBHAPOI-OWJBEEKMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral cortical synaptic membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 322.45, ALogP 3.51, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: KTSCUAMGSPLOJT-VUUJKMBOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 581.7, ALogP 5.81, HBA 7, HBD 0, PSA 71.44, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: UJELWGXJMXZTIC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.68, ALogP 5.56, HBA 7, HBD 0, PSA 71.44, QED 0.28
Compound (SMILES): CCN(CC)c1nc2ccccc2c(=O)o1
InChIKey: YUOGOXAGVKDFJT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 218.26, ALogP 2.03, HBA 4, HBD 0, PSA 46.34, QED 0.79
Compound (SMILES): O=c1oc(NCCc2ccccc2)nc2ccccc12
InChIKey: QUBFBXCSTDPVQQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 266.3, ALogP 2.84, HBA 4, HBD 1, PSA 55.13, QED 0.79