lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,T670I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,V654A) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O
InChIKey: AZOZNEYSBSEPFH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.76, ALogP 3.15, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Sc3nnc(C)[nH]3)c2)cc1
InChIKey: AFFLOKIJBAPXDH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.49, ALogP 3.39, HBA 6, HBD 3, PSA 107.97, QED 0.58
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.21, ALogP -1.4, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): Cc1cn([C@@H]2C[C@@H](CNC(=O)NC[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)[C@H](CO)O2)c(=O)[nH]c1=O
InChIKey: ZPWVURMEGZTAOU-COYYTBTLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 536.54, ALogP -2.21, HBA 11, HBD 6, PSA 209.77, QED 0.22
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1cn(Cc4ccc(F)cc4)c4ccccc4c1=O)(C3)C2
InChIKey: VNVBKFYNXNMSCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.58, ALogP 5.67, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1cn(CCc4ccccc4)c4ccccc4c1=O)(C3)C2
InChIKey: JQBOYORPJBKBDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 454.61, ALogP 5.72, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1cn(CCCc4ccccc4)c4ccccc4c1=O)(C3)C2
InChIKey: ARHNEGMIXHNISU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.64, ALogP 6.11, HBA 3, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: ZVQWJASWDYNVDL-BPLDGKMQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 390.47, ALogP 0.73, HBA 6, HBD 4, PSA 108.38, QED 0.56
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1cn(CCN4CCOCC4)c4ccccc4c1=O)(C3)C2
InChIKey: SODJPVXVSBHQAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.62, ALogP 3.81, HBA 5, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: FSACSLMMKYESJB-KCPJHIHWSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 424.91, ALogP 1.38, HBA 6, HBD 4, PSA 108.38, QED 0.54
Compound (SMILES): COc1ccc(NC(=S)NC[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc1
InChIKey: JKRVUHMTJHUONI-DAXOMENPSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 420.49, ALogP 0.74, HBA 7, HBD 4, PSA 117.61, QED 0.51
Compound (SMILES): Cc1ccc(NC(=S)NC[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc1
InChIKey: DEICNDDYPHNKLW-FVQBIDKESA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 404.49, ALogP 1.04, HBA 6, HBD 4, PSA 108.38, QED 0.55
Compound (SMILES): Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QLACFVIENZGIIG-VCTAVGKDSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 459.36, ALogP 2.03, HBA 6, HBD 4, PSA 108.38, QED 0.51
Compound (SMILES): Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(OCc4ccccc4)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PESRENFWNXCOCB-STZQEDGTSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 496.59, ALogP 2.31, HBA 7, HBD 4, PSA 117.61, QED 0.35
Compound (SMILES): Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PGLJFXYYGKUBBV-VCTAVGKDSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.91, ALogP 2.4, HBA 6, HBD 4, PSA 108.38, QED 0.47
Compound (SMILES): CC(NC(=O)c1cn(CCN2CCOCC2)c2ccccc2c1=O)c1ccccc1
InChIKey: KGAMBNCZDYGQDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 405.5, ALogP 2.82, HBA 5, HBD 1, PSA 63.57, QED 0.69
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCN2CCOCC2)c2ccccc2c1=O
InChIKey: XNBXXJFGURNFNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.57, ALogP 3.03, HBA 5, HBD 1, PSA 63.57, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: WFARREJAFLTZPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 406.57, ALogP 5.14, HBA 3, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): Cc1cn([C@H]2C[C@H](COP(=O)(O)O)[C@@H](O)C2)c(=O)[nH]c1=O
InChIKey: ZRZNWXVGKBVXCO-VGMNWLOBSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 320.24, ALogP -0.73, HBA 6, HBD 4, PSA 141.85, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: NEYOZOJLARBVRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.6, ALogP 5.53, HBA 3, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: QQEMCRHFEXEXKS-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.44, ALogP 0.48, HBA 6, HBD 4, PSA 108.38, QED 0.57
Compound (SMILES): CCCCCn1c(C)c(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2ccccc21
InChIKey: ZKDQQZUDSVHKMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.62, ALogP 5.98, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1c(-c2ccccc2)c(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2ccccc21
InChIKey: SXIFHTSAZCAARH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.7, ALogP 7.34, HBA 3, HBD 1, PSA 51.1, QED 0.35
Compound (SMILES): Oc1c(F)cc(F)cc1F
InChIKey: QQFWMPUXPLBWTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 148.08, ALogP 1.81, HBA 1, HBD 1, PSA 20.23, QED 0.59
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
InChIKey: ABWFKNMKMWWFOG-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.88, ALogP 1.13, HBA 6, HBD 4, PSA 108.38, QED 0.56
Compound (SMILES): CCCCCn1c(C)c(C(=O)NC(C)c2ccccc2)c(=O)c2ccccc21
InChIKey: VUROPKVYUGONAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 376.5, ALogP 4.99, HBA 3, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): CCCCCn1c(C)c(C(=O)NC(C)c2ccc3ccccc3c2)c(=O)c2ccccc21
InChIKey: FXVVMQDNFASIOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.56, ALogP 6.14, HBA 3, HBD 1, PSA 51.1, QED 0.36
Compound (SMILES): COc1ccc(NC(=S)NC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIKey: QAWJLXVRFGSWOR-ZNMIVQPWSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 406.46, ALogP 0.49, HBA 7, HBD 4, PSA 117.61, QED 0.53
Compound (SMILES): NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DGKZTAGCCXJUAT-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 282.26, ALogP -2.28, HBA 10, HBD 5, PSA 151.57, QED 0.31
Compound (SMILES): CCCCCn1c(C)c(C(=O)NC(C)c2cccc3ccccc23)c(=O)c2ccccc21
InChIKey: AMNKMCZYVZYAJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 426.56, ALogP 6.14, HBA 3, HBD 1, PSA 51.1, QED 0.36
Compound (SMILES): CCCCCn1c(-c2ccccc2)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: RONXSZNUVNPWOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.64, ALogP 6.56, HBA 3, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): Cc1ccc(NC(=S)NC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIKey: JWRGJCVYXDYHPA-ZNMIVQPWSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 390.46, ALogP 0.79, HBA 6, HBD 4, PSA 108.38, QED 0.57
Compound (SMILES): CCCCCn1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: MRZJWUUCORTKQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 392.54, ALogP 5.35, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): CCCCCn1cc(NC(=O)CCc2ccccc2)c(=O)c2ccccc21
InChIKey: BATNKFYGUCQFMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 362.47, ALogP 4.76, HBA 3, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): CCCCCn1cc(NC(=O)c2cccc3ccccc23)c(=O)c2ccccc21
InChIKey: WJUDQYUANGIYRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.48, ALogP 5.6, HBA 3, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): CCCCCn1cc(CNC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21
InChIKey: ZIFRHKZGZSZWKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 378.56, ALogP 5.25, HBA 3, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): CCCCCn1cc(CNCCc2ccccc2)c(=O)c2ccccc21
InChIKey: LJHJUSGTPMDAPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 348.49, ALogP 4.52, HBA 3, HBD 1, PSA 34.03, QED 0.58
Compound (SMILES): CCCCCn1cc(CNCC2CCCc3ccccc32)c(=O)c2ccccc21
InChIKey: MBGGRVMULJWIHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 388.56, ALogP 5.4, HBA 3, HBD 1, PSA 34.03, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=S)c2ccccc21
InChIKey: HQYCNJRSEGRXRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 436.67, ALogP 7.04, HBA 3, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O
InChIKey: GARZEPZVYYSFEA-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 445.33, ALogP 1.79, HBA 6, HBD 4, PSA 108.38, QED 0.53
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: IJDGQXGQAWBJEG-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 478.88, ALogP 2.15, HBA 6, HBD 4, PSA 108.38, QED 0.5
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(N4CCOCC4)cc3)O2)c(=O)[nH]c1=O
InChIKey: JCSSJUMKTPJBPW-KSZLIROESA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 461.54, ALogP 0.32, HBA 8, HBD 4, PSA 120.85, QED 0.47
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC34CC5CC(CC(C5)C3)C4)O2)c(=O)[nH]c1=O
InChIKey: ZFASYKLQZUYTHE-GAFAZNFXSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 434.56, ALogP 0.93, HBA 6, HBD 4, PSA 108.38, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2cc(Cl)ccc21
InChIKey: WZXMPXLUSNRACT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 455.04, ALogP 6.32, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2ccc(Cl)cc21
InChIKey: BZUMZMGUILGISW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 455.04, ALogP 6.32, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2cccc(Cl)c21
InChIKey: XBIFKMDRQRXHQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 455.04, ALogP 6.32, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Cl)ccc21
InChIKey: OIYKUSFYZSKAJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 455.04, ALogP 6.18, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): COc1cccc(N(CCNC(C)=O)c2cccc(OC)c2)c1
InChIKey: GBGLMAYDVAMCSR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to MT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 314.39, ALogP 2.98, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): N=C(N)NCCCC(CS)C(=O)O
InChIKey: JOVIPJZDTSYNNW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 205.28, ALogP -0.12, HBA 3, HBD 5, PSA 99.2, QED 0.18
Compound (SMILES): COc1ccc(N(CCNC(C)=O)c2cccc(OC)c2)cc1
InChIKey: GAFILOMQTVFOIH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 314.39, ALogP 2.98, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Cl)cc21
InChIKey: OYXNQWCRVZYCTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455.04, ALogP 6.18, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): COc1ccc(N(CCNC(C)=O)c2ccccc2)cc1
InChIKey: PWTCGLHUMIIRML-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 284.36, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): NCCCC(CS)C(=O)O
InChIKey: IKYCTNVIQZAWIB-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 163.24, ALogP 0.36, HBA 3, HBD 3, PSA 63.32, QED 0.51
Compound (SMILES): COc1cccc(N(CCNC(C)=O)c2ccc3ccccc3c2)c1
InChIKey: PYUSLQCLSFTYGV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 334.42, ALogP 4.12, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): NCCCC(Cc1c[nH]cn1)C(=O)O
InChIKey: BJQWDKXNACRDDN-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 197.24, ALogP 0.39, HBA 3, HBD 3, PSA 92, QED 0.61
Compound (SMILES): COc1cccc(N(CCNC(C)=O)Cc2ccccc2)c1
InChIKey: TXTFXHICUOUBQO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.39, ALogP 2.84, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(=O)NCCN(c1ccccc1)c1ccccc1
InChIKey: GVRBBQXKFYRRLQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 254.33, ALogP 2.96, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1cccc(N(CCNC(C)=O)c2ccccc2)c1
InChIKey: WKPZYSBUCLZSGQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 284.36, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(=O)NCCN(c1ccccc1)c1cccc(Br)c1
InChIKey: OKYAPNKEZRTVMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 333.23, ALogP 3.72, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1cccc(N(C)CCNC(C)=O)c1
InChIKey: FAWOXVGCBAVSFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 222.29, ALogP 1.27, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1cccc(NCCNC(C)=O)c1
InChIKey: IPVYDKKJTZMETA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 208.26, ALogP 1.24, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): COc1cccc(N(C)CCCNC(C)=O)c1
InChIKey: IOVQUBPZDPOXNJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 236.31, ALogP 1.66, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCCC(=O)NCCN(c1ccccc1)c1cccc(OC)c1
InChIKey: MBOGNCNDFYBDJC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 312.41, ALogP 3.75, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1cccc(N(CCNC(=O)C2CCC2)c2ccccc2)c1
InChIKey: BPIGQMAEJFYIDN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 324.42, ALogP 3.75, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCc3ccccc32)c(=O)c2cc(Cl)ccc21
InChIKey: AOUFQVBTKHDZLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.96, ALogP 5.65, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): COc1cccc(N(CCN(C)C(C)=O)c2ccccc2)c1
InChIKey: VZIPQXZLYOPZRL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.39, ALogP 3.31, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): COc1cccc(OCCNC(C)=O)c1
InChIKey: VVQJGZNKMCZNDX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in rat NIH3T3 cells
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 209.24, ALogP 1.21, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3cccc(-c4cccnc4)c3)O2)c(=O)[nH]c1=O
InChIKey: RPZMFAMRFLJXOI-OTWHNJEPSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 453.52, ALogP 1.54, HBA 7, HBD 4, PSA 121.27, QED 0.43
Compound (SMILES): Clc1cc2c(cn1)C1CC3CCC1N3C2
InChIKey: QNJFYQBMHLYGPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 220.7, ALogP 2.57, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Clc1ccc2c(n1)CN1C3CCC1C2C3
InChIKey: IMTFYHGMSYRWOU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 220.7, ALogP 2.57, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)O2)c(=O)[nH]c1=O
InChIKey: GJPLWJLWVIJHMR-DFCKQENNSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 630.64, ALogP 2.46, HBA 11, HBD 6, PSA 184.37, QED 0.14
Compound (SMILES): Clc1ccc(C2CC3NC2c2ccccc23)cn1
InChIKey: CSSMYCLAVGYSEW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 256.74, ALogP 3.61, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Fc1ncc(C2CC3NC2c2ccccc23)cc1-c1ccccc1
InChIKey: CZYVZKBXPYWXIG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.38, ALogP 4.76, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: CEFWDVWKNRAMJK-ZNMIVQPWSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 390.46, ALogP 0.16, HBA 6, HBD 4, PSA 108.38, QED 0.54
Compound (SMILES): Nc1cc2c(cn1)C1CC3CCC1N3C2
InChIKey: KHHRTUOSBBRCOP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 201.27, ALogP 1.5, HBA 3, HBD 1, PSA 42.15, QED 0.69
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: OEONQEKJLJOUNI-ZCNNSNEGSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 466.56, ALogP 1.75, HBA 6, HBD 4, PSA 108.38, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2ncccc21
InChIKey: CTDUCEQBFQKBBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 421.59, ALogP 5.07, HBA 4, HBD 1, PSA 63.99, QED 0.66
Compound (SMILES): Nc1ccc2c(n1)CN1C3CCC1C2C3
InChIKey: PTSRYEVYUSKFFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 201.27, ALogP 1.5, HBA 3, HBD 1, PSA 42.15, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2cnccc21
InChIKey: LSENZBIVROPMEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.59, ALogP 5.07, HBA 4, HBD 1, PSA 63.99, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2cccnc21
InChIKey: SWELXFURIBQVOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 421.59, ALogP 5.07, HBA 4, HBD 1, PSA 63.99, QED 0.66
Compound (SMILES): Cc1cc(Cl)ncc1C1CC2CCC1N2
InChIKey: OGHPAVPNKPGGDV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 222.72, ALogP 2.65, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CCCCCn1nc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2ccccc21
InChIKey: NMGDBJJPTLDOFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 421.59, ALogP 5.07, HBA 4, HBD 1, PSA 63.99, QED 0.66
Compound (SMILES): NCCN[C@H](Cc1c[nH]cn1)C(=O)O
InChIKey: HRGIXOAUBWGTCB-SSDOTTSWSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 198.23, ALogP -1.05, HBA 4, HBD 4, PSA 104.03, QED 0.47
Compound (SMILES): Cc1nc(Cl)ccc1C1CC2CCC1N2
InChIKey: CEIOZCMVGWULLM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 222.72, ALogP 2.65, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: KSTKXUGRPAWENC-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 404.45, ALogP -0.2, HBA 7, HBD 4, PSA 125.45, QED 0.52
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: IIVMPGBHYHZMAQ-ZNMIVQPWSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.91, ALogP 1.83, HBA 6, HBD 4, PSA 108.38, QED 0.47
Compound (SMILES): NCCN[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: HRGIXOAUBWGTCB-ZETCQYMHSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 198.23, ALogP -1.05, HBA 4, HBD 4, PSA 104.03, QED 0.47
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c(=O)c2ccccc21
InChIKey: HMQKAHOUJWHSQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 355.44, ALogP 5.19, HBA 3, HBD 0, PSA 39.07, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c(=O)c2ccccc21
InChIKey: YNNGWUSUIOJCIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 369.46, ALogP 5.58, HBA 3, HBD 0, PSA 39.07, QED 0.33
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: ZNUVBASGJODLCL-XHSDSOJGSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 404.49, ALogP 0.2, HBA 6, HBD 4, PSA 108.38, QED 0.51
Compound (SMILES): CCCCCCn1cc(C(=O)c2cccc3ccccc23)c(=O)c2ccccc21
InChIKey: OWBOHCLVPRSYTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.49, ALogP 5.97, HBA 3, HBD 0, PSA 39.07, QED 0.29
Compound (SMILES): Cn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIKey: ZIGWTNNVVANKME-QMMMGPOBSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 212.25, ALogP -1.04, HBA 5, HBD 3, PSA 93.17, QED 0.56
Compound (SMILES): O=C(c1cn(Cc2ccccc2)c2ccccc2c1=O)c1cccc2ccccc12
InChIKey: XWQSBKBQIGRLGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 389.45, ALogP 5.43, HBA 3, HBD 0, PSA 39.07, QED 0.38
Compound (SMILES): CCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIKey: RVUXHJZTETWWDB-VIFPVBQESA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 226.28, ALogP -0.55, HBA 5, HBD 3, PSA 93.17, QED 0.58
Compound (SMILES): O=C(c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O)c1cccc2ccccc12
InChIKey: XAGIYBRMDHASIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 407.44, ALogP 5.57, HBA 3, HBD 0, PSA 39.07, QED 0.37
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCCc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O
InChIKey: JCBKSAPXABGBEZ-XHSDSOJGSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 473.38, ALogP 1.51, HBA 6, HBD 4, PSA 108.38, QED 0.47
Compound (SMILES): CCCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIKey: UVTMXVBQOPVNHA-JTQLQIEISA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 240.31, ALogP -0.16, HBA 5, HBD 3, PSA 93.17, QED 0.59