lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 572.74, ALogP 2.33, HBA 7, HBD 6, PSA 183.16, QED 0.15
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)O
InChIKey: BTJOVRIUFYIFDU-IEIUARPUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 614.78, ALogP 4.43, HBA 6, HBD 6, PSA 169.85, QED 0.18
Compound (SMILES): CCCCC1=NC(c2ccc(Cl)cc2)=C(C(=O)OCC)C(C)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PJDPNVNHJQOFEJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 545.08, ALogP 7.47, HBA 5, HBD 1, PSA 79.2, QED 0.27
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.66, ALogP 2.89, HBA 6, HBD 3, PSA 150.49, QED 0.23
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccccc3)cc2o1
InChIKey: WVKLERKKJXUPIK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 320.27, ALogP 4.39, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCc3ccccc3)cc2o1
InChIKey: DQQCMCHMGYUJJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 328.37, ALogP 5.04, HBA 3, HBD 0, PSA 39.44, QED 0.49
Compound (SMILES): Cc1ccc(C2(c3ccccc3C)CCNCC2)cc1
InChIKey: VFDCUOPCVVRXGQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory concentration against Opioid receptor mu 1 using [3H]DAMGO ligand
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 265.4, ALogP 3.97, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DWZXGZAHYQTPLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.26, ALogP 5.49, HBA 6, HBD 2, PSA 97.35, QED 0.39
Compound (SMILES): COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O
InChIKey: IBLWSLZYYZHSRG-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 expressed in Escherichia coli using DCPIP as substrate assessed as rate of reduction of DCPIP in presence of NADH after 5 mins by spectrophotometric analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 356.33, ALogP 2.73, HBA 7, HBD 0, PSA 100.67, QED 0.6
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MZVQWKGRAPMHIJ-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 6194.41 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.55, ALogP 2.54, HBA 4, HBD 4, PSA 125.14, QED 0.32
Compound (SMILES): COc1ccc(NCc2cc(O)ccc2O)c2c1C(=O)N(CCc1ccccc1)C2
InChIKey: JZRZBYQTNZCCKE-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization at concentration 10 uM
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 404.47, ALogP 3.92, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): CCCCN1CCC(COC(=O)c2c3n(c4ccccc24)CCCCO3)CC1
InChIKey: FBUHEYRHDPWJEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to block 5-HT4 receptor mediated effect of 5-HT was assessed in the guinea-pig distal colon longitudinal muscle myenteric plexus preparation (LMMP)
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 384.52, ALogP 4.48, HBA 5, HBD 0, PSA 43.7, QED 0.69
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIKey: FQNUHXFUIXFXDG-CTWQIRSUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 545.72, ALogP 2.98, HBA 7, HBD 5, PSA 163.29, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCc3ccccc3C2)c1
InChIKey: AUWXTWMVJPBPIG-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 36.98 nM (pChEMBL 7.429999828338623)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 311.29, ALogP 3.59, HBA 5, HBD 0, PSA 82.58, QED 0.42
Compound (SMILES): O=C(O)C[C@@H](c1cccnc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: ODFWEQUMDQJBJZ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaV-beta3 integrin binding
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 409.49, ALogP 2.72, HBA 5, HBD 2, PSA 98.66, QED 0.7
Compound (SMILES): Cc1nc2c(C)cccc2c(=O)o1
InChIKey: UPESZMKSJCDUGY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 175.19, ALogP 1.8, HBA 3, HBD 0, PSA 43.1, QED 0.61
Compound (SMILES): CCCCN1C(=O)CC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FNEABXZJILEWBM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity towards Angiotensin II receptor, type 1 of human hepatoma cell line PLC-PRF-5
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.57, ALogP 4.37, HBA 5, HBD 1, PSA 95.08, QED 0.57
Compound (SMILES): CCCCN1C(=O)C2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UDNCERAWBHKPAT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity towards Angiotensin II receptor, type 1 of human hepatoma cell line PLC-PRF-5
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.57, ALogP 4.37, HBA 5, HBD 1, PSA 95.08, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: YCBRJFDQRREGOZ-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 6.5-8.7
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 434.84, ALogP 4.84, HBA 7, HBD 2, PSA 106.58, QED 0.42
Compound (SMILES): CN(Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12
InChIKey: XEPKRPPZUGAIMY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 502.53, ALogP 2.63, HBA 8, HBD 5, PSA 184.76, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: NSZSJKTXNFAKNL-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 5701.64 nM (pChEMBL 5.239999771118164)
Descriptors: MW 410.5, ALogP 1.76, HBA 4, HBD 4, PSA 125.14, QED 0.35
Compound (SMILES): CCCN1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(C)cccc32)CC1
InChIKey: FOCNLPMMIXSWPU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.03, ALogP 6.48, HBA 4, HBD 0, PSA 30.29, QED 0.38
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 2098.94 nM (pChEMBL 5.679999828338623)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 1798.87 nM (pChEMBL 5.75)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.58, ALogP 2.93, HBA 4, HBD 4, PSA 125.14, QED 0.21
Compound (SMILES): NC[C@@H]1O[C@@H](n2nc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LTTBFVDMHCIDPM-XACQPZLCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.16, ALogP -1.25, HBA 9, HBD 4, PSA 145.33, QED 0.53
Compound (SMILES): C[C@@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UUXFRZQVHOPSMK-FOYZEKKQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.15, ALogP 0.42, HBA 7, HBD 3, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)CC(c1cccc(O)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: WOISGNJACAUTGW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.5, ALogP 4.3, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: KVCSJPATKXABRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 464.59, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(-c4ccccc4)cc3)sc3ccccc23)CC1
InChIKey: ZZEMCIRLUYDBBR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 470.68, ALogP 6.72, HBA 4, HBD 0, PSA 15.71, QED 0.28
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 295.35, ALogP 1.98, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): O=c1ccoc2cc(OCc3ccccc3)ccc12
InChIKey: YWVWZOJGNFBRHJ-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 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)OC(C)(C)C)CC1
InChIKey: YFSVEQAACJQEOL-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.51, ALogP 2.66, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): c1ccc2c(c1)C1CCC2(N2CCCCC2)CC1
InChIKey: JWTHYVLGIZRPGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]NANM binding to sigma receptor obtained from tissue homogenate preparation of fresh whole rat brain minus cerebellum
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 241.38, ALogP 4.04, HBA 1, HBD 0, PSA 3.24, QED 0.72
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 598.73, ALogP 4, HBA 6, HBD 3, PSA 142.65, QED 0.14
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCc2ccccc2)CC1
InChIKey: KOHULFAZZWRIGP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.1, ALogP 7.31, HBA 4, HBD 0, PSA 30.29, QED 0.23
Compound (SMILES): OC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WEPJBRSBEXYEES-JEBQKTDQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.44, ALogP 2.59, HBA 8, HBD 4, PSA 112.66, QED 0.38
Compound (SMILES): NC[C@@H]1O[C@@H](n2nc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WSHBXPAAXXLWMI-DJZBOODTSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.46, ALogP 1.81, HBA 9, HBD 4, PSA 131.34, QED 0.39
Compound (SMILES): Oc1cccc(CN2CCN(Cc3ccccc3)CC2)c1
InChIKey: WMAGEFBUJAVGMR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 282.39, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c[nH]c3ccccc23)CC1
InChIKey: FXCLGAGFIKPOQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to antagonize 5-HT-evoked contractions mediated through 5-hydroxytryptamine 4 receptor activation in the guinea pig distal colon LMMP
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.45, ALogP 3.41, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIKey: BPAHELUFQXKRPY-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 = 831.76 nM (pChEMBL 6.079999923706055)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 88.92 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.67, ALogP 3.05, HBA 5, HBD 3, PSA 125.58, QED 0.38
Compound (SMILES): Cc1ccc(OCc2sc3ccccc3c2CCN2CCC(N(C)C)CC2)c(C)c1
InChIKey: VJFNSBCFBVLQDV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.64, ALogP 5.67, HBA 4, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(Br)cc3Br)sc3ccccc23)CC1
InChIKey: PBCXCUMHGNKYFZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 552.38, ALogP 6.57, HBA 4, HBD 0, PSA 15.71, QED 0.33
Compound (SMILES): CN(C)C1CCN(CCc2c(COc3ccc(C(F)(F)F)cc3)sc3ccccc23)CC1
InChIKey: UHRYHSTVRPWBMU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 462.58, ALogP 6.07, HBA 4, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): COC(=O)[C@@H](CC(C)C)Nc1nc2ccccc2c(=O)o1
InChIKey: PHEHPOWRAHJREJ-GFCCVEGCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 290.32, ALogP 2.19, HBA 6, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): CCc1cccc2nc(C)oc(=O)c12
InChIKey: HSRVZMKZPVXPJV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 189.21, ALogP 2.06, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): COc1ccc(CCc2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: UITWIOYIFWIKKK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.36, ALogP 2.38, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCC(N)=O)CC1
InChIKey: XYKCLJBWJSYNCM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 483.06, ALogP 5.33, HBA 5, HBD 1, PSA 73.38, QED 0.4
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCC(=O)O)CC1
InChIKey: BABZOVBGVDCTOJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 484.04, ALogP 5.93, HBA 5, HBD 1, PSA 67.59, QED 0.37
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCc2ccccc2)CC1
InChIKey: WYTROYHDZVVBLA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 516.13, ALogP 7.7, HBA 4, HBD 0, PSA 30.29, QED 0.2
Compound (SMILES): CCCCN1CCC(COC(=O)c2c3n(c4ccccc24)CCO3)CC1
InChIKey: PDKWAHWPUBNFCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to block 5-HT4 receptor mediated effect of 5-HT was assessed in the guinea-pig distal colon longitudinal muscle myenteric plexus preparation (LMMP)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 356.47, ALogP 3.7, HBA 5, HBD 0, PSA 43.7, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: ASJMGIDIRXYFDQ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 305.33, ALogP 3.86, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): CNc1ccc(-c2ccc(OC)c(OC)c2OC)ccc1=O
InChIKey: QFGFYLMUCXJTQE-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for its ability to inhibit the binding of [3H]-colchicine to tubulin in competitive binding assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.34, ALogP 2.78, HBA 5, HBD 1, PSA 56.79, QED 0.92
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 554.8, ALogP 5.49, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): O=c1oc(SCc2ccccc2)nc2cc3ccccc3cc12
InChIKey: GATSLZZDGBXKQX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 319.38, ALogP 4.63, HBA 4, HBD 0, PSA 43.1, QED 0.41
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)Nc1nc2cc(C)cc(C)c2c(=O)o1
InChIKey: QHUXMXULJOQNHV-QZTJIDSGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 431.53, ALogP 3.34, HBA 7, HBD 2, PSA 110.53, QED 0.59
Compound (SMILES): CCOC(=O)CCCNc1nc2ccccc2c(=O)o1
InChIKey: IEXPDHYLIXRYMP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 276.29, ALogP 1.94, HBA 6, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): COc1cccc2nc(C)oc(=O)c12
InChIKey: WIHCGGADTUJCJE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 191.19, ALogP 1.51, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): Cc1nc2cccc(C)c2c(=O)o1
InChIKey: KYRSWXHOQXTXKX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 175.19, ALogP 1.8, HBA 3, HBD 0, PSA 43.1, QED 0.61
Compound (SMILES): CCOC(=O)CCCN1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(C)cccc32)CC1
InChIKey: UEGKOUFGXLPURW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.09, ALogP 6.41, HBA 6, HBD 0, PSA 56.59, QED 0.26
Compound (SMILES): O=c1oc(/C=C/c2ccccc2)nc2ccccc12
InChIKey: KBAXULDFOCTUNQ-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 3.36, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): Clc1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: XKXKWEGCLRZXPJ-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.98, ALogP 6.15, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2oc1=O
InChIKey: LJJMTUBXYXGLKI-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 = 75.86 nM (pChEMBL 7.119999885559082)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 36.98 nM (pChEMBL 7.429999828338623)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 299.92 nM (pChEMBL 6.519999980926514)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 170-358
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 582.05, ALogP 4.85, HBA 8, HBD 1, PSA 100.06, QED 0.3
Compound (SMILES): Nc1ncc(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(N)n1
InChIKey: NZYUNEWFXVDLPE-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against Recombinant human thymidylate synthase (TS).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.45, ALogP 1.25, HBA 7, HBD 5, PSA 181.52, QED 0.34
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 554.59, ALogP 4.1, HBA 6, HBD 2, PSA 100.21, QED 0.41
Compound (SMILES): CCOc1nc2c(C)ccc(C)c2c(=O)o1
InChIKey: SACBOAAQZKDWHV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 0.0955 nM (pChEMBL 10.020000457763672)
Descriptors: MW 219.24, ALogP 2.2, HBA 4, HBD 0, PSA 52.33, QED 0.78
Compound (SMILES): Cc1cc(C)c(OCc2sc3ccccc3c2CCN2CCC(N(C)C)CC2)c(C)c1
InChIKey: SYIKGKYYUZWGBL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 436.67, ALogP 5.97, HBA 4, HBD 0, PSA 15.71, QED 0.45
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 = 425 nM (pChEMBL 6.369999885559082)
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 = 353 nM (pChEMBL 6.449999809265137)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 521.64, ALogP 2.14, HBA 5, HBD 4, PSA 145.45, QED 0.27
Compound (SMILES): Oc1ccc([C@H]2CC3CCC2N3)cn1
InChIKey: DFBQWJREWVWEKO-HWOCKDDLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]- iodo-MLA binding at the Nicotinic acetylcholine receptor alpha-7 (nAChR) in male rat cerebral cortex
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 190.25, ALogP 1.4, HBA 3, HBD 2, PSA 45.15, QED 0.7
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.27, ALogP 4.68, HBA 3, HBD 0, PSA 39.44, QED 0.29
Compound (SMILES): Cc1c(C)c2ccc(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2oc1=O
InChIKey: DQTHWPVVIBFRCG-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 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 370.32, ALogP 3.81, HBA 7, HBD 0, PSA 125.72, QED 0.38
Compound (SMILES): C=C[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: SGQXGMLHINGZTD-GXRBRPDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for its ability to displace [3H]mazindol binding from rat striatal membranes
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 271.36, ALogP 2.88, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Nc1cc(N)c2nc(CSc3ccccc3)cnc2c1
InChIKey: PBRHNJQCRCVADQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 282.37, ALogP 3.09, HBA 5, HBD 2, PSA 77.82, QED 0.57
Compound (SMILES): Nc1ncc(CCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(N)n1
InChIKey: BGHRPMFGMOHAJK-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Binding affinity against Recombinant human dihydrofolate reductase (DHFR)
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 401.42, ALogP 0.86, HBA 7, HBD 5, PSA 181.52, QED 0.39
Compound (SMILES): CC(C)(C)n1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: BKGNWAOTMICOMA-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 885-1163
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 450.89, ALogP 4.79, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): Cc1ccc(COc2ccc(-c3nnn(CCO)n3)cc2)cc1
InChIKey: IMXNVUWEWYCMCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.36, ALogP 2.22, HBA 6, HBD 1, PSA 73.06, QED 0.76
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 607.66, ALogP 3.8, HBA 9, HBD 2, PSA 160.42, QED 0.18
Compound (SMILES): CCOc1nc2cc(OC)cc(C)c2c(=O)o1
InChIKey: MLKUOZSFOLTJKX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 235.24, ALogP 1.9, HBA 5, HBD 0, PSA 61.56, QED 0.81
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: UORBZCNWEGKEOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 841.79, ALogP -1.68, HBA 16, HBD 11, PSA 409.74, QED 0.05
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
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): COc1cc2nc(SCc3c[nH]cn3)oc(=O)c2cc1OC
InChIKey: XGLGADJGRFSMHX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.34, ALogP 2.22, HBA 7, HBD 1, PSA 90.24, QED 0.72
Compound (SMILES): CN(C)Cc1cc(Br)ccc1OCc1sc2ccccc2c1CCN1CCC(N(C)C)CC1
InChIKey: XHDNGRRICXKPOW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 530.58, ALogP 5.87, HBA 5, HBD 0, PSA 18.95, QED 0.34
Compound (SMILES): CNCc1cc(Br)ccc1OCc1sc2ccccc2c1CCN1CCC(N(C)C)CC1
InChIKey: JJEHGYRVABHKHF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 516.55, ALogP 5.53, HBA 5, HBD 1, PSA 27.74, QED 0.4
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)OCc2ccccc2)c1
InChIKey: ZOOBSCBTPJHQGN-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 41.98 nM (pChEMBL 7.380000114440918)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 230.14 nM (pChEMBL 6.639999866485596)
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), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 632-1003
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): OCCCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: KKRBQCLHDJIEFY-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.41, ALogP 3.56, HBA 5, HBD 1, PSA 63.83, QED 0.64
Compound (SMILES): OCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: LBYCISNWPWLBTD-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 294.36, ALogP 2.78, HBA 5, HBD 1, PSA 63.83, QED 0.71
Compound (SMILES): OCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: NMWGICDYNHEGFX-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 280.33, ALogP 2.39, HBA 5, HBD 1, PSA 63.83, QED 0.78
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 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-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 583.64, ALogP 3.49, HBA 6, HBD 3, PSA 134.07, QED 0.31
Compound (SMILES): COc1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: TXDIYPDUXRZWER-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 413.56, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): COc1cc2nc(SCc3c[nH]c4ccccc34)oc(=O)c2cc1OC
InChIKey: HPRPEVHYMIBGJT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 368.41, ALogP 3.98, HBA 6, HBD 1, PSA 77.35, QED 0.54
Compound (SMILES): COc1cc2nc(SC/C=C/c3ccccc3)oc(=O)c2cc1OC
InChIKey: KJIKIYFTWSONGO-RMKNXTFCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.42, ALogP 4.01, HBA 6, HBD 0, PSA 61.56, QED 0.62
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): COC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: AWMKYXNZIQHXIW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for peripheral (mitochondrial) Benzodiazepine receptor
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.4, ALogP 5.06, HBA 3, HBD 0, PSA 14.16, QED 0.66
Compound (SMILES): NC(=O)N(O)CC#Cc1ccc(Cc2ccc(F)cc2)s1
InChIKey: NITPXQZARBUPNY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: 5-lipoxygenase Inhibitory activity was measured by enzyme immunoassay using human whole blood stimulated with calcium ionophore (A23187) and LTB4 (leukotriene B4)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.35, ALogP 2.6, HBA 3, HBD 2, PSA 66.56, QED 0.52