lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(C(C)=O)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VOBJKTXVNRAUOO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.61, ALogP 3.6, HBA 7, HBD 2, PSA 111.29, QED 0.28
Compound (SMILES): O=c1oc(OCc2ccccc2)nc2ccccc12
InChIKey: XGGBVRLLWXYLJS-UHFFFAOYSA-N
Target: Rhomboid protease GluP (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54493
Assay: Competitive inhibition of Bacillus subtilis rhomboid YqgP preincubated for 30 mins followed by FP-Rh addition measured after 1 hr by gel-based ABPP method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 253.26, ALogP 2.77, HBA 4, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): CC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: MGEPWLHHOOYNQU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 554.6, ALogP 2.91, HBA 6, HBD 3, PSA 128.08, QED 0.43
Compound (SMILES): CC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1
InChIKey: XQFNJNZLLWMIES-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 572.59, ALogP 3.05, HBA 6, HBD 3, PSA 128.08, QED 0.33
Compound (SMILES): N#CCCn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: JYWRGGNXKMXAJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 233.66, ALogP 1.91, HBA 5, HBD 0, PSA 67.39, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2/C=C1/CC1COP(=O)(O)P(=O)(O)P(=O)(O)O
InChIKey: LKLMGCFUHMAWCU-KXFIGUGUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT M184V)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.17, ALogP 0.75, HBA 9, HBD 5, PSA 210.98, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](CC(=O)O)Cc3ccccc3)N2C1=O
InChIKey: FORFDJKYIXRELO-LDLZHSJESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.62, ALogP 3.46, HBA 5, HBD 4, PSA 140.83, QED 0.36
Compound (SMILES): C[Si](C)(C)CCOC(=O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: XMDVFPVALIMTTG-XQSZSLLBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 680.88
Compound (SMILES): C[Si](C)(C)CCOC(=O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: XMDVFPVALIMTTG-PAYPNKQLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 680.88
Compound (SMILES): COc1cccc(COc2ccc(-c3nnn(CCO)n3)cc2)c1
InChIKey: KUHDSHAIFLUFBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.36, ALogP 1.92, HBA 7, HBD 1, PSA 82.29, QED 0.71
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)n1
InChIKey: WOORMFWKCCXKQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 314.32, ALogP 2.05, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: ARVUOFMRSSPQPL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 630.74, ALogP 6.28, HBA 5, HBD 2, PSA 90.98, QED 0.23
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 566.65, ALogP 4.95, HBA 5, HBD 2, PSA 90.98, QED 0.38
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 557.6, ALogP 3.41, HBA 7, HBD 2, PSA 103.45, QED 0.38
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
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), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 360.39, ALogP 3.19, HBA 6, HBD 0, PSA 82.81, QED 0.52
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 760.33 nM (pChEMBL 6.119999885559082)
Descriptors: MW 619.81, ALogP 1.99, HBA 7, HBD 3, PSA 162.96, QED 0.3
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: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 309.33, ALogP 2.28, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)C1C2
InChIKey: WWQRFGGUJLZJAY-YBFXNURJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SFQLGHQUUPLEHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 85-164
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 149-204
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 459.33, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): c1ccc(COc2ccc3c(c2)OCO3)cc1
InChIKey: JEUUXPKQEVMAEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 228.25, ALogP 2.99, HBA 3, HBD 0, PSA 27.69, QED 0.81
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@@H](N)Cc2cccc(C(=N)N)c2)CC1
InChIKey: RXIWFKTYURFNOC-ZDUSSCGKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 28973.44 nM (pChEMBL 4.539999961853027)
Descriptors: MW 353.45, ALogP -1.06, HBA 5, HBD 3, PSA 133.58, QED 0.46
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 599.61, ALogP 3.9, HBA 7, HBD 2, PSA 124, QED 0.33
Compound (SMILES): CCCCOC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DCKHDUGQQROSRP-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 260.02 nM (pChEMBL 6.579999923706055)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 562.67, ALogP 3.81, HBA 7, HBD 2, PSA 117.28, QED 0.37
Compound (SMILES): OCCn1nnc(-c2ccncc2)n1
InChIKey: PANKYZMTKOOPLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 323.33, ALogP 2.97, HBA 6, HBD 0, PSA 76.62, QED 0.7
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](R)-zacopride from ondansetron-treated NG-108-15 cell membranes
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.86, ALogP 3.09, HBA 4, HBD 1, PSA 50.16, QED 0.93
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: Functional Neuropeptide Y receptor type 1 antagonism was evaluated by its ability to reverse NPY induced inhibition of forskolin-stimulated cyclic AMP production in SK-N-MC cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.51, ALogP 5.3, HBA 5, HBD 1, PSA 35.94, QED 0.45
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 600.62, ALogP 2.13, HBA 8, HBD 3, PSA 146.54, QED 0.28
Compound (SMILES): COc1cc(CC2NCCc3c(F)c(O)c(O)c(F)c32)cc(OC)c1OC
InChIKey: JSUCHNUEMCJTOS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria after treatment with the compound
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.79, ALogP 3.49, HBA 6, HBD 0, PSA 76.62, QED 0.69
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 564.68, ALogP 5.54, HBA 7, HBD 0, PSA 78.16, QED 0.26
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 571.63, ALogP 3.72, HBA 7, HBD 2, PSA 103.45, QED 0.37
Compound (SMILES): CCCC#CCCSc1ccccc1OC(C)=O
InChIKey: DWPABKWGLDPTEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 262.37, ALogP 3.9, HBA 3, HBD 0, PSA 26.3, QED 0.26
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 534.65, ALogP 5.91, HBA 6, HBD 0, PSA 68.93, QED 0.3
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 582.6, ALogP 3.67, HBA 7, HBD 2, PSA 117.28, QED 0.39
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 = 0.26 nM (pChEMBL 9.59000015258789)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.32, ALogP 3.12, HBA 3, HBD 0, PSA 26.3, QED 0.35
Compound (SMILES): CC(C)n1cnc2c(C(=O)NC3CC4CCC(C3)N4C)cc(Cl)cc21
InChIKey: JKCPJPRSHXMMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity for 5-hydroxytryptamine 4 receptor by displacement of [3H]GR-113808 from guinea pig brain striatum.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.89, ALogP 3.63, HBA 4, HBD 1, PSA 50.16, QED 0.91
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
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: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 218.26, ALogP 2.03, HBA 4, HBD 0, PSA 46.34, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1
InChIKey: CMSFKMOGRSBIOR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 588.59, ALogP 2.64, HBA 7, HBD 3, PSA 137.31, QED 0.25
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PCHYMTHJLQQDLT-ACNFANBVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: MVTUYOJHINYPHS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 551.59, ALogP 4.14, HBA 6, HBD 2, PSA 114.77, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3c(=O)n(CC4CC4)c(=O)n(CC4CC4)c3[nH]2)cc1
InChIKey: RTXKFCUSZPJMRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of adenosine binding to A1 receptor of rat brain homogenates
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.5, ALogP 1.52, HBA 8, HBD 2, PSA 128.08, QED 0.54
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3nccs3)nc21
InChIKey: HAWCNQNUMCUJBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.41, ALogP 3.35, HBA 6, HBD 0, PSA 62.22, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cncs3)nc21
InChIKey: JFVMTILABAYJGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.41, ALogP 3.35, HBA 6, HBD 0, PSA 62.22, QED 0.72
Compound (SMILES): COc1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(OC)c1
InChIKey: DCAGUAUHSOJEOX-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 443.59, ALogP 5.52, HBA 4, HBD 0, PSA 30.93, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: QMEPUSMYDLGAOV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 585.74, ALogP 7.44, HBA 5, HBD 0, PSA 45.14, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: SPQUMXVYBSRSIK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 572.57, ALogP 3.31, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): Oc1ccc2c(c1)C=C(c1ccccc1)C21Cc2ccccc2C1
InChIKey: ZPIBELVDCNBEAY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for Human Estrogen receptor-beta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 310.4, ALogP 4.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): Fc1ccc(C(OCCN2CC3CCC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1
InChIKey: POOIGJPESWBTGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for rat 5-hydroxytryptamine transporter.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 487.59, ALogP 5.9, HBA 3, HBD 1, PSA 31.5, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
InChIKey: BHUZLJOUHMBZQY-YXQOSMAKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal 6x-His tagged human HDAC3 using Arg-His-Lys-Lys(Ac) substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 721.88, ALogP 8.62, HBA 9, HBD 4, PSA 143.15, QED 0.03
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-KUAXMQRVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1C(C)N
InChIKey: JZWQQSJMOZMVFS-TUJLOAKASA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 260.38, ALogP 2.16, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: JYFJUOGHGPLWFO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 568.67, ALogP 4.97, HBA 8, HBD 0, PSA 74.68, QED 0.3
Compound (SMILES): CCCCCCC[S+]([O-])c1ccccc1OC(C)=O
InChIKey: QZSZKXSUVKTXKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 282.4, ALogP 3.69, HBA 3, HBD 0, PSA 49.36, QED 0.32
Compound (SMILES): CC(=O)Oc1ccccc1SC1CCCCCC1
InChIKey: OZQNSXYHTSCAGG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 264.39, ALogP 4.43, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC(=O)Oc1ccccc1SC1CCCCC1
InChIKey: XOKJQJFXMVCDCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 250.36, ALogP 4.04, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC1=C(c2ccc(O)cc2)C2(Cc3ccccc3C2)c2ccc(O)cc21
InChIKey: HXXGIDLDLCJJDB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for Human Estrogen receptor-beta
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 340.42, ALogP 5.08, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(COCc3ccccc3)cc(O)nc21
InChIKey: WRJFIKUTCXERPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of Y181C HIV type I reverse transcriptase.
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 376.42, ALogP 3.62, HBA 6, HBD 2, PSA 87.58, QED 0.71
Compound (SMILES): N#CCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: GVLALNSXEOYSKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 303.37, ALogP 3.7, HBA 5, HBD 0, PSA 67.39, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2/C=C1\CC1COP(=O)(O)P(=O)(O)P(=O)(O)O
InChIKey: LKLMGCFUHMAWCU-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT M184V)
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 425.17, ALogP 0.75, HBA 9, HBD 5, PSA 210.98, QED 0.41
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-n3cccc3)nc21
InChIKey: OYXYUHYMXKMISB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.37, ALogP 3.02, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(N3CCSCC3)nc21
InChIKey: AGENJFMITVLRBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.47, ALogP 3.06, HBA 6, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(N3CCOCC3)nc21
InChIKey: FMWNAIUESNDFAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 2.06, HBA 6, HBD 0, PSA 61.8, QED 0.83
Compound (SMILES): CCCCCCCCCSc1ccccc1OC(C)=O
InChIKey: PXUDWUNREQRFJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 294.46, ALogP 5.45, HBA 3, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(CSCCC(N)C(=O)O)C(O)C1O
InChIKey: MZBVTOOFTWJQRK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition constant was evaluated against PNMT
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 382.45, ALogP -0.77, HBA 10, HBD 5, PSA 173.4, QED 0.38
Compound (SMILES): CP(=O)(O)CC[C@H](N)C(=O)O
InChIKey: IAJOBQBIJHVGMQ-BYPYZUCNSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Oryza sativa
UniProt: Q01HZ7
Assay: Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase after 30 min by hemibiosynthetic assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 181.13, ALogP -0.31, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1cccc(COc2ccc(-c3nnn(CCO)n3)cc2)c1
InChIKey: HJMZKALPKZHWES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.36, ALogP 2.22, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): N#CCCn1nnc(-c2ccncc2)n1
InChIKey: YLXCJDJCYKXGDM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 200.21, ALogP 0.65, HBA 6, HBD 0, PSA 80.28, QED 0.73
Compound (SMILES): N#CCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: YPVWYSAPKXCQGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.34, ALogP 3.31, HBA 5, HBD 0, PSA 67.39, QED 0.68
Compound (SMILES): N#CCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: UTDIGEWPBBDFMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 275.31, ALogP 2.92, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VNYMBUMHKREEFE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 526.58, ALogP 4.46, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(N3CCCCC3)nc21
InChIKey: VETMMEPOTXAQPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.43, ALogP 3.21, HBA 5, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): CS(=N)(=O)CC[C@H](N)C(=O)O
InChIKey: SXTAYKAGBXMACB-DPVSGNNYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 16944.1 nM (pChEMBL 4.769999980926514)
Descriptors: MW 180.23, ALogP -0.54, HBA 4, HBD 3, PSA 104.24, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@H](C)CN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: IYHKQABMQSZQIQ-VUUJKMBOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 548.68, ALogP 6.16, HBA 6, HBD 0, PSA 68.93, QED 0.35
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCCCI
InChIKey: AUPRUOFANHNPGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 378.28, ALogP 4.7, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CNC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F
InChIKey: DCGSNFHTNRDXFG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 566.69, ALogP 5.14, HBA 6, HBD 1, PSA 74.24, QED 0.32
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3F)CC2)C(=O)N1
InChIKey: GDBMQKGUAQWBLZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 599.61, ALogP 3.9, HBA 7, HBD 2, PSA 124, QED 0.33
Compound (SMILES): COc1ccc(-c2nnn(CCC#N)n2)cc1
InChIKey: BIENRSWPGQHFEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 229.24, ALogP 1.26, HBA 6, HBD 0, PSA 76.62, QED 0.79
Compound (SMILES): N#CCCn1nnc(-c2ccccc2)n1
InChIKey: UOMGIELJQUNAPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.22, ALogP 1.25, HBA 5, HBD 0, PSA 67.39, QED 0.75
Compound (SMILES): CO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: FNAHUZTWOVOCTL-XSSYPUMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 299.37, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: KTTHVCJSRNMDJY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 595.57, ALogP 4.42, HBA 6, HBD 2, PSA 94.22, QED 0.28
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCC[C@@H](C)CN2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: IYHKQABMQSZQIQ-VWRCBCJMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 548.68, ALogP 6.16, HBA 6, HBD 0, PSA 68.93, QED 0.35
Compound (SMILES): Cc1cccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)c1
InChIKey: DUWPWDCTFJCOJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.37, ALogP 3.14, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
InChIKey: JXDBPRQKWGFDFQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 581.62, ALogP 3.76, HBA 7, HBD 2, PSA 124, QED 0.34
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-VRJYPAKCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): C[Si](C)(C)CCOC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: XMDVFPVALIMTTG-PVVDWXEZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 680.88
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
InChIKey: QJBIOEMCLRCGAK-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 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 330.78, ALogP 2.56, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): CSc1nc2c3ccccc3ccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: FOEVVIXJKXZIBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 381.48, ALogP 3.52, HBA 6, HBD 1, PSA 75.29, QED 0.33
Compound (SMILES): COc1cccc2c1CCN2Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: JDXBLGTZYYEWKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate Reductase of Rat Liver.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.4, ALogP 2.07, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCN2Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: HPIFEYOJUAALDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate Reductase of Rat Liver.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.4, ALogP 2.07, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): Cc1cc(Cl)nc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: QAVCQCQQTYJKSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 300.75, ALogP 3.3, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(F)nc21
InChIKey: UPRAQJJHHIYMOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 272.28, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): CCCCOCCSc1ccccc1OC(C)=O
InChIKey: BDMVMSIBZHEYKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 268.38, ALogP 3.52, HBA 4, HBD 0, PSA 35.53, QED 0.31
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCCO
InChIKey: PFUABRBCBHRVAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.35, ALogP 2.87, HBA 4, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): Cc1ccccc1COc1ccc(-c2nnn(CCC#N)n2)cc1
InChIKey: SOZREISBPZPITQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.37, ALogP 3.14, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: FWRQMAVAOSMPTQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured in baboon liver.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 305.34, ALogP 2.83, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)C(=O)N1
InChIKey: PGWWSFHSBLBNGD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 550.61, ALogP 3.84, HBA 5, HBD 3, PSA 131.56, QED 0.43
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIKey: ILWGNSNUPJVBTO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 330.78, ALogP 2.56, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): N#CCCCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: IQBACVNJTDXKNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase B
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 331.42, ALogP 4.48, HBA 5, HBD 0, PSA 67.39, QED 0.57