lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OCCc2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: PIXIENULWHGBCZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 568.62, ALogP 4.14, HBA 6, HBD 2, PSA 100.21, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCCC2)cc1
InChIKey: RNNMXTSTLVYYQG-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 428.56, ALogP 2.18, HBA 4, HBD 3, PSA 116.35, QED 0.46
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O)C(C)CC
InChIKey: QJVBGGFSEUUFEP-MLJQLLOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.67, ALogP 2.82, HBA 6, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: RKRQAWUHVNRFPB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(=O)O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: QBCDWYYFGNYODX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 579.61, ALogP 3.33, HBA 8, HBD 3, PSA 171.42, QED 0.17
Compound (SMILES): CCC1=C(C(=O)NC)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: QYNUTROASKYRGA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 606.68, ALogP 3.38, HBA 8, HBD 3, PSA 163.22, QED 0.16
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCC(=O)O)C(C)CC
InChIKey: XVTCDIZSUXTOLE-FMUXTNLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.74, ALogP 2.33, HBA 7, HBD 6, PSA 183.16, QED 0.15
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIKey: ZBOHPZBQBYFWDK-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 558.66, ALogP 2.89, HBA 6, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DWZXGZAHYQTPLP-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 8.7-10.5
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 439.26, ALogP 5.49, HBA 6, HBD 2, PSA 97.35, QED 0.39
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCc3ccccc3C2)c1
InChIKey: AUWXTWMVJPBPIG-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 17988.71 nM (pChEMBL 4.75)
Descriptors: MW 512.64, ALogP 3.6, HBA 4, HBD 3, PSA 116.35, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12
InChIKey: AFDMKZBWSPXVRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 311.29, ALogP 3.59, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: YCBRJFDQRREGOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 19-27
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.84, ALogP 4.84, HBA 7, HBD 2, PSA 106.58, QED 0.42
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: NSZSJKTXNFAKNL-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 26001.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 410.5, ALogP 1.76, HBA 4, HBD 4, PSA 125.14, QED 0.35
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)OC3CCCCC3)CC2)c1
InChIKey: QUNACXAPDQGEJP-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 7603.26 nM (pChEMBL 5.119999885559082)
Descriptors: MW 590.75, ALogP 4.13, HBA 6, HBD 3, PSA 142.65, QED 0.19
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)c(C(C)C)c1
InChIKey: QFTDSPKCTARVTE-NHZFLZHXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 673.92, ALogP 5.79, HBA 5, HBD 4, PSA 145.45, QED 0.13
Compound (SMILES): CCCCNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: XEGPANWEKRBHLY-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 452.58, ALogP 2.93, HBA 4, HBD 4, PSA 125.14, QED 0.21
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: KVCSJPATKXABRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined against 5-hydroxytryptamine 4 receptor using [125I]SB 207710 as radioligand from piglet hippocampal membranes
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 3.67, HBA 4, HBD 1, PSA 46.5, QED 0.85
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C#N)cc3)cc2oc1=O
InChIKey: DKTHHEPEMVDINA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
InChIKey: AVOGZFCXVGYVQZ-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 464.59, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1cccc(F)c1
InChIKey: RFEHYTXXQXNSOO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 566.63, ALogP 3.65, HBA 7, HBD 2, PSA 117.28, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1
InChIKey: QCNWWNZUDOKUHR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 566.63, ALogP 3.65, HBA 7, HBD 2, PSA 117.28, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1cccc(Cl)c1
InChIKey: YPRBAEIXVWNGTP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 583.09, ALogP 4.16, HBA 7, HBD 2, PSA 117.28, QED 0.35
Compound (SMILES): COc1ccc(CCc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: SJUSTHFZNREMSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 295.35, ALogP 1.98, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)OC(C)(C)C)CC1
InChIKey: YFSVEQAACJQEOL-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 388.51, ALogP 2.66, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)OCc3ccccc3)CC2)c1
InChIKey: JYRCIWGRWDHTID-PMERELPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 8090.96 nM (pChEMBL 5.090000152587891)
Descriptors: MW 598.73, ALogP 4, HBA 6, HBD 3, PSA 142.65, QED 0.14
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIKey: BPAHELUFQXKRPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 325.32, ALogP 3.9, HBA 5, HBD 0, PSA 82.58, QED 0.41
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1C
InChIKey: XASLMEPRPDINAK-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 500.67, ALogP 3.05, HBA 5, HBD 3, PSA 125.58, QED 0.38
Compound (SMILES): COc1ccc(CCc2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: UITWIOYIFWIKKK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.37, ALogP 1.99, HBA 7, HBD 2, PSA 109.17, QED 0.74
Compound (SMILES): COc1cc(CCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: QYIHJSDMFLRWOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 355.4, ALogP 2, HBA 8, HBD 2, PSA 118.4, QED 0.69
Compound (SMILES): COc1ccc(/C=C/c2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: AXGUTJCVVMEQAI-ONEGZZNKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.36, ALogP 2.38, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: ASJMGIDIRXYFDQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.38, ALogP 3.95, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): COC(=O)[C@H]1[C@@H](C)CCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: JBRZKFRUJRRAOM-RIEVBORMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 35974.93 nM (pChEMBL 4.440000057220459)
Descriptors: MW 536.65, ALogP 2.81, HBA 6, HBD 3, PSA 142.65, QED 0.23
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: FVLGQHJQXSNNFU-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 26977.39 nM (pChEMBL 4.570000171661377)
Descriptors: MW 541.68, ALogP 3.36, HBA 5, HBD 3, PSA 119.59, QED 0.23
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(C#N)c3)cc2oc1=O
InChIKey: KVCCRDOTNLCYNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ORVQAEPSSZSIJP-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 554.8, ALogP 5.49, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): O=c1oc(/C=C/c2ccccc2)nc2ccccc12
InChIKey: KBAXULDFOCTUNQ-ZHACJKMWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 249.27, ALogP 3.36, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2oc1=O
InChIKey: LJJMTUBXYXGLKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 325.32, ALogP 3.9, HBA 5, HBD 0, PSA 82.58, QED 0.41
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C=O)CC2)c1
InChIKey: VVZXKVGDWVTRBJ-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 19010.78 nM (pChEMBL 4.71999979019165)
Descriptors: MW 492.6, ALogP 2.45, HBA 5, HBD 3, PSA 133.42, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)OCc3ccccc3)C2)c1
InChIKey: WUHZDISXNUSPHK-JDXGNMNLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 8590.14 nM (pChEMBL 5.070000171661377)
Descriptors: MW 598.73, ALogP 4, HBA 6, HBD 3, PSA 142.65, QED 0.14
Compound (SMILES): Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: QYNQDOYOHRANSN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 934-1327
Measurement: Ki = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 582.05, ALogP 4.85, HBA 8, HBD 1, PSA 100.06, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)OCc2ccccc23)C1c1ccc(F)c(F)c1
InChIKey: MVUYRJDAYOGRLE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 554.59, ALogP 4.1, HBA 6, HBD 2, PSA 100.21, QED 0.41
Compound (SMILES): FC(F)(F)c1cc(COC2C3CCN(CC3)C2C(Cc2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: KJQHHFWZKACGAF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 533.56, ALogP 7.73, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): Cc1cc(C)cc(COC2C3CCN(CC3)C2C(Cc2ccccc2)c2ccccc2)c1
InChIKey: IGJOBCGNZPJBJN-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.62, ALogP 6.31, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CNC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DISOALCEZYDTJI-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 521.64, ALogP 2.14, HBA 5, HBD 4, PSA 145.45, QED 0.27
Compound (SMILES): Cc1c(C)c2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc2oc1=O
InChIKey: BRERGZBXULHYOT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 370.27, ALogP 4.68, HBA 3, HBD 0, PSA 39.44, QED 0.29
Compound (SMILES): CC(C)(C)n1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: BKGNWAOTMICOMA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 432-469
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 450.89, ALogP 4.79, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)C(=O)N1
InChIKey: HVNJSMJGJDSBBV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 570.64, ALogP 4.26, HBA 6, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: XVBPXSHOAVVRID-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 607.66, ALogP 3.8, HBA 9, HBD 2, PSA 160.42, QED 0.18
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](C(=O)OCc3ccccc3)C2)c(C(C)C)c1
InChIKey: OXUHCWOWSJTBCS-NHZFLZHXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 899.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 674.91, ALogP 6.21, HBA 6, HBD 3, PSA 142.65, QED 0.11
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)OCc2ccccc2)c1
InChIKey: ZOOBSCBTPJHQGN-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 487.58, ALogP 3.76, HBA 5, HBD 3, PSA 122.34, QED 0.19
Compound (SMILES): CNC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C1
InChIKey: KIAURGGQAXXCJA-CUBQBAPOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 597.83, ALogP 4.22, HBA 5, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): COc1cc(/C=C/c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: CUPAUTLMZBTYGL-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 353.38, ALogP 2.39, HBA 8, HBD 2, PSA 118.4, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C(C)(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: KFCJVCKIWKNMNB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 1531-1920
Measurement: Ki = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.47, ALogP 4.14, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1cccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)c1
InChIKey: VLVOHDGUYOEEQC-UDWIEESQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: OAFCUWPULJWWTF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 583.64, ALogP 3.49, HBA 6, HBD 3, PSA 134.07, QED 0.31
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: YCUQRVLXIFFFNB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 583.64, ALogP 3.49, HBA 6, HBD 3, PSA 134.07, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: SSYPATBDYOCKHJ-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 9705.1 nM (pChEMBL 5.010000228881836)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CNC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: USAJHRPHUPIVLS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 592.65, ALogP 2.99, HBA 8, HBD 3, PSA 163.22, QED 0.17
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VITDWMDDGMNHHH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 578.63, ALogP 2.73, HBA 8, HBD 3, PSA 177.21, QED 0.18
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc4ccccc4c3)C1C2
InChIKey: ONTJNYPJIFDYJB-OEAKJJBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.49, ALogP 4.93, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=c1ccc2ccc(OCc3ccccc3)cc2o1
InChIKey: QDLFCBKKECTJSK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccccc3C#N)cc2oc1=O
InChIKey: QETCJXAGEMNSOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): COC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: KCDSCNQVYBHSRN-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 46025.66 nM (pChEMBL 4.340000152587891)
Descriptors: MW 522.63, ALogP 2.57, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)N2CCCCC2)c1
InChIKey: SFYGGBIILXMJDK-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.59, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)c1
InChIKey: SHAPLXCLVYRXBM-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.56, ALogP 2.64, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): Cc1cccc(-c2ccccc2OCC2=NCCN2)n1
InChIKey: GLMXXNANUJWHRB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.44, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): Cc1ccnc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: IJAUTLCFHWJTKE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.44, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): Cc1cccnc1-c1ccccc1OCC1=NCCN1
InChIKey: ZWIHQOQCOUAKNQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.44, HBA 4, HBD 1, PSA 46.51, QED 0.93
Compound (SMILES): Cc1c(C)c2ccc(NC(=O)c3ccccc3)cc2oc1=O
InChIKey: OEUPIRRYTCNQRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PAPWWRYYLPOWNO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 575.67, ALogP 3.03, HBA 8, HBD 3, PSA 156.9, QED 0.17
Compound (SMILES): O=C1CCc2ccc(OCc3ccccc3)cc2N1
InChIKey: PPEXFAOKNGMYRZ-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 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 253.3, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): N[C@@H](C(=O)O)[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: ZHXBCPSYEAQEHB-PSASIEDQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.67, ALogP 1.31, HBA 3, HBD 3, PSA 100.62, QED 0.74
Compound (SMILES): c1ccc(-c2ccncc2)c(OCC2=NCCN2)c1
InChIKey: XUDKBTKAFPWCCT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): COc1ccc(/C=C/c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: QVQZNYVDWFENII-NSCUHMNNSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 293.33, ALogP 2.37, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): COC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: YPWYAMXNARFYGB-WUFINQPMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 26977.39 nM (pChEMBL 4.570000171661377)
Descriptors: MW 570.67, ALogP 3.14, HBA 6, HBD 3, PSA 142.65, QED 0.17
Compound (SMILES): CC(C)n1cnc2c(C(=O)N[C@H]3CN4CCC3CC4)cc(Cl)cc21
InChIKey: OGXMGJGFLBSEJW-HNNXBMFYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.86, ALogP 3.09, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3n[nH]cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FQZFDCXROFCGHP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 332-369
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.36, ALogP 2.91, HBA 8, HBD 3, PSA 135.26, QED 0.43
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: NCMHTKRKBAUPSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.44, ALogP 2.24, HBA 9, HBD 2, PSA 121.64, QED 0.63
Compound (SMILES): c1ccc(COc2ccc3ccccc3c2)cc1
InChIKey: WLTCCDHHWYAMCG-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 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 234.3, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3cccc4ccccc34)cc2c2nc(-c3ccco3)nn12
InChIKey: GQCGUWPDYGWRML-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 548.99, ALogP 6.43, HBA 8, HBD 2, PSA 115.17, QED 0.25
Compound (SMILES): COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIKey: BNYYIHNNEJFYDY-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 514.65, ALogP 2.2, HBA 6, HBD 3, PSA 142.65, QED 0.28
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)c1
InChIKey: BMBUOWWYVODQOG-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 21978.6 nM (pChEMBL 4.659999847412109)
Descriptors: MW 492.65, ALogP 3.81, HBA 4, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): COc1cc(N(C=O)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: CEQFUVIGWFFFGQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 384.4, ALogP 1.38, HBA 9, HBD 2, PSA 138.71, QED 0.58
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2s1
InChIKey: BIRJEQFYQXARRR-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 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 258.3, ALogP 3.43, HBA 4, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=C1OCc2ccc(OCc3ccccc3)cc21
InChIKey: HUQHGGFJJGKEJU-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 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 240.26, ALogP 2.94, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)OCc2ccccc2)c1
InChIKey: MXGWCVWRDPMVLC-SZAHLOSFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 646.77, ALogP 4.71, HBA 6, HBD 3, PSA 142.65, QED 0.11
Compound (SMILES): CC/N=N/Nc1cc(-c2c(N)nc(N)nc2CC)ccc1Cl
InChIKey: CPYNKCXEGCQNNF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat. 
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 319.8, ALogP 3.32, HBA 6, HBD 3, PSA 114.57, QED 0.58
Compound (SMILES): O=C1NC(=O)c2cc(OCc3ccccc3)ccc21
InChIKey: WPHMZNGQBMYTKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 253.26, ALogP 2.15, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c1
InChIKey: ZTKGLXQJLVEPQY-PMERELPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 34994.52 nM (pChEMBL 4.460000038146973)
Descriptors: MW 597.74, ALogP 3.57, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4cccc5ccccc45)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VQYJAIHIXOQQPT-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 2826-3761
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 544.58, ALogP 5.78, HBA 9, HBD 2, PSA 124.4, QED 0.26
Compound (SMILES): CC(C)(C)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: RWMLPEOKXLBPHX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 343-468
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.32, ALogP 2.07, HBA 8, HBD 1, PSA 100.06, QED 0.58
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: OIVZKXGLPGFSTR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 56-89
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: NCEQLLNVRRTCKJ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding constant for baculovirus-expressed Retinoic acid receptor RAR gamma
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.5, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCOc1ccccc1N1CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(=O)OC)C2c2ccc(F)c(F)c2)CC1
InChIKey: FOMUZVDWSAHVBW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 571.63, ALogP 3.8, HBA 7, HBD 2, PSA 103.45, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3O)CC2)C1c1ccc(F)c(F)c1
InChIKey: FDRLNNNWCSSRPY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 543.57, ALogP 3.11, HBA 7, HBD 3, PSA 114.45, QED 0.36
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: ZQQMCPMRGQMXQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 296.33, ALogP 1.91, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CC1
InChIKey: NSQCDLQXFJKPMZ-YZIHRLCOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 502.68, ALogP 2.46, HBA 5, HBD 3, PSA 133.42, QED 0.37
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2oc1=O
InChIKey: NNYJYLXVTQSZGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 364.32, ALogP 4.89, HBA 4, HBD 0, PSA 48.67, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2
InChIKey: OWDNSFWNCZGHPG-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 486.64, ALogP 2.64, HBA 5, HBD 4, PSA 134.37, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)NCCO
InChIKey: GATFOXMZJHQECQ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor in the presence of PMSF (expt 1)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(S(C)(=O)=O)CC3)cccc12
InChIKey: MOQBPFLLJRPCEX-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 586.74, ALogP 1.18, HBA 7, HBD 3, PSA 156.97, QED 0.25
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: OYHBIUUZIRTADX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 584.62, ALogP 2.8, HBA 7, HBD 2, PSA 117.28, QED 0.44
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCC(C)N2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: PFFBXNUVJKJZBG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 597.66, ALogP 3.88, HBA 6, HBD 3, PSA 134.07, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: IIGHIMZENWTPRU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 562.02, ALogP 4.05, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): COc1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1OC
InChIKey: CJJAMOWGVJUCTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.4, ALogP 1.88, HBA 7, HBD 3, PSA 108.31, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3Cl)CC2)C1c1ccc(F)c(F)c1
InChIKey: RXBNQUXJGAHNLL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 562.02, ALogP 4.05, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: JICRZQUVMVWMQI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 613.79, ALogP 8.06, HBA 5, HBD 0, PSA 45.14, QED 0.17
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCCCN2C(C)=NC(C)=C(C(N)=O)C2c2ccc(F)cc2F)CC1
InChIKey: MFXXQERUKWXMIU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 552.67, ALogP 4.88, HBA 6, HBD 1, PSA 88.23, QED 0.34
Compound (SMILES): COc1cc(CCC2CNc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: LSTAJDZVPLRJIW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.43, ALogP 1.88, HBA 8, HBD 3, PSA 117.54, QED 0.72
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: PDUAANYGIKYUEJ-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 484.67, ALogP 3.42, HBA 4, HBD 3, PSA 116.35, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@H]2C)C1c1ccc(F)c(F)c1
InChIKey: JCWKQYAUPMXURC-SMFUYQKNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 586.6, ALogP 3.7, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): Nc1nc2nn(CCc3cccc4ccccc34)cc2c2nc(-c3ccco3)nn12
InChIKey: KVPYVHAQCCBFJP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 3828-4817
Measurement: Ki = 4294 nM (pChEMBL 5.369999885559082)
Descriptors: MW 395.43, ALogP 3.71, HBA 8, HBD 1, PSA 100.06, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)C1c1ccc(F)c(F)c1
InChIKey: QORSFUXHRJFURF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 572.57, ALogP 3.31, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: VXHOIUCHSWQRDN-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 549.72, ALogP 1.26, HBA 6, HBD 3, PSA 153.73, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)c1
InChIKey: HYVWZSOVPVUCPR-VMPREFPWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 584.7, ALogP 3.75, HBA 6, HBD 3, PSA 142.65, QED 0.15
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: WMUVQLDTRXROGS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 1681-1961
Measurement: Ki = 1861 nM (pChEMBL 5.730000019073486)
Descriptors: MW 735.62, ALogP 7.56, HBA 8, HBD 2, PSA 115.17, QED 0.17
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: LXRTYSPGPRSKRZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.57, ALogP 3.4, HBA 6, HBD 2, PSA 94.22, QED 0.42
Compound (SMILES): N#Cc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: VXGPTRVARWWDQI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Antagonist activity at MrgX1 in mouse or rat DRG neurons assessed as action potential by whole-cell patch clamp method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 408.55, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: UZMKDOUDIGKWHV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 671.57, ALogP 6.97, HBA 5, HBD 2, PSA 90.98, QED 0.2
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: CHKOUYJMMIYLHA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 602.68, ALogP 5.66, HBA 5, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: DMMNMIJPRNMLBQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 570.6, ALogP 2.5, HBA 7, HBD 3, PSA 137.31, QED 0.33