lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](NC(=O)OCc3ccccc3)C2)cc1
InChIKey: DJMTYLNAGSTKIS-GOSISDBHSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.5, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CC3CN(C(=O)OCc4ccccc4)CC3C2)cc1
InChIKey: MYULBZNAQWBTNR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 455.54, ALogP 2.7, HBA 5, HBD 1, PSA 96.02, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)cc1
InChIKey: ZHCPWDNILMTDFE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 431.51, ALogP 2.7, HBA 5, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)OC(C)(C)C)cc1
InChIKey: QOSKXVNLXNHPLX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.49, ALogP 2.19, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC(=O)OCc3ccccc3)CC2)cc1
InChIKey: YRNGWIRXJKRYIH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 457.55, ALogP 3.14, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: HBSBXYQAOQSDOH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 457.55, ALogP 3.14, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)cc1
InChIKey: COYVFVIKFYVYSP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 443.53, ALogP 2.89, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: UTOANJDVDDTCAE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 443.53, ALogP 2.89, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: LRPVZBYNRPUWGT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 443.53, ALogP 2.84, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)c1
InChIKey: RTFQJIKRVGJSHN-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 349.39, ALogP 3.88, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIKey: VYJDSGGWNDUJBA-NXVVXOECSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.44, ALogP 1.97, HBA 7, HBD 0, PSA 77.73, QED 0.77
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1
InChIKey: LCAMQADQTSRNRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PIK3C2beta (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.48, ALogP 4.1, HBA 7, HBD 1, PSA 85.07, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(OCCN2S(=O)(=O)c2ccccc2)[C@H](F)C1
InChIKey: JSJWQXSSQJPVPR-QSVWIEALSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.48, ALogP 2.68, HBA 4, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)C[S@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-WEDRDUODSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-BAIKKSGKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-YDEXJTGXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CCC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LJOQGZACKSYWCH-LHFMAAMQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1cccc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NEATUGGTZNWTPQ-RVXYLFQKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 872.82, ALogP 2.3, HBA 10, HBD 10, PSA 332.36, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1ccc2ccccc2c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SHIMNKZEOVGUCY-RVXYLFQKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 872.82, ALogP 2.3, HBA 10, HBD 10, PSA 332.36, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: DCEKAJDMUXCPRY-OMUPHHEWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 822.76, ALogP 1.15, HBA 10, HBD 10, PSA 332.36, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CC2N=C(c3ccccc3F)c3ccccc3NC2=O)c2ccccc21
InChIKey: BSXZEHXTYSTKIC-XLYGJBJISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.72, ALogP 6.44, HBA 5, HBD 2, PSA 100.1, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=NC1C[C@@H]1CNc2ccccc21
InChIKey: UWNODOKMPURDDA-PLEWWHCXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 4.44, HBA 3, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ITGWXDBMFNCXMU-UEXBNONGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 413.43, ALogP 0.55, HBA 10, HBD 4, PSA 134.78, QED 0.47
Compound (SMILES): CCCCOc1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LMZGLZFXZMHKGL-OPIJFSDVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 455.52, ALogP 1.72, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2
InChIKey: PDCRQRXFQSQZOB-BWZSZYTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.46, ALogP 0.94, HBA 10, HBD 4, PSA 134.78, QED 0.47
Compound (SMILES): CNc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBOIOQGHPYQVRR-CYMTZGNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 411.42, ALogP -0.44, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CC(C)Nc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YLEPHVZVZULFSJ-IMSRSEOMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 439.47, ALogP 0.34, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CCNc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JBCZHYLZMXKPBJ-KSQRGFQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 425.45, ALogP -0.05, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZVZNYNIFYBLKFQ-SMUXNDDWSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 639.48, ALogP 1.16, HBA 15, HBD 7, PSA 262.06, QED 0.07
Compound (SMILES): Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: YSQRYAZUQNPOFW-PUNGSVFMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 704.47, ALogP 0.73, HBA 17, HBD 7, PSA 305.2, QED 0.04
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-ILBPCHQASA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): O=C(NCc1c[nH]c2ccccc12)[C@@H]1CCCN1Cc1cccc2ccccc12
InChIKey: CUWTVICBYHBSOX-DEOSSOPVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 383.5, ALogP 4.6, HBA 2, HBD 2, PSA 48.13, QED 0.53
Compound (SMILES): C[C@H]1CCCC[C@@H]1N(C(=O)c1ccc(Oc2ccccc2)cc1)c1ncc(C(=O)O)s1
InChIKey: MHGPLJNXYIRDLS-JXFKEZNVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 436.53, ALogP 5.86, HBA 5, HBD 1, PSA 79.73, QED 0.52
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)c2ccc(Oc3ccccc3)cc2)c2ncc(C(=O)O)s2)CC1
InChIKey: MXHDZJRWQFNQRM-MXVIHJGJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 478.61, ALogP 6.89, HBA 5, HBD 1, PSA 79.73, QED 0.42
Compound (SMILES): C[C@H]1CC[C@H](N(C(=O)c2ccc(Oc3ccccc3)cc2)c2ncc(C(=O)O)s2)CC1
InChIKey: PKOUUSHOZUUTDT-SAABIXHNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 436.53, ALogP 5.86, HBA 5, HBD 1, PSA 79.73, QED 0.52
Compound (SMILES): Cc1cn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: UNKRRBWXJZNMAN-CSMHCCOUSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis B virus)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 484.16, ALogP -0.19, HBA 10, HBD 5, PSA 223.91, QED 0.3
Compound (SMILES): O=c1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: VVPGYVUQJIIYAD-CHKWXVPMSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis B virus)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.13, ALogP -0.49, HBA 10, HBD 5, PSA 223.91, QED 0.3
Compound (SMILES): Nc1ccn([C@@H]2C[C@@H](F)[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: MJSJIZBGQQEKDP-CHKWXVPMSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for 50% inhibition of DHBV DNA polymerase (duck hepatitis B virus)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 469.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): O=C(O)C1Cc2c(O)noc2CN1
InChIKey: QOFAMUTZWHXYLI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H[AMPA from rat recombinant GluA2(R)o expressed in sS9 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 184.15, ALogP -0.52, HBA 5, HBD 3, PSA 95.59, QED 0.54
Compound (SMILES): CCCN(CCC)[C@H]1Cc2cccc3nc(O)n(c23)C1.Cl
InChIKey: WOIHACHAZHAFRL-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for its ability to displace [3H]DPAT from 5-HT1A receptor in homogenates of bovine hippocampus
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): C[C@@H](CC1=NCCN1)c1ccccc1
InChIKey: DTPSERSDLDHWEK-JTQLQIEISA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 188.27, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): C[C@@H](Cc1ccccc1)C1=NCCN1
InChIKey: HMVNAMVZVZPOCS-JTQLQIEISA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 188.27, ALogP 1.87, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: AXZHYJFBBATDMR-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.42, ALogP 4.28, HBA 3, HBD 1, PSA 61.77, QED 0.67
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2ccccc2Br)N=C(c2ccccc2F)c2ccccc21
InChIKey: QOBSCDLYMYAIFX-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 466.31, ALogP 4.16, HBA 3, HBD 1, PSA 61.77, QED 0.63
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccccc2I)N=C(c2ccccc2F)c2ccccc21
InChIKey: NFWIPCKQRRCBGC-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 513.31, ALogP 4, HBA 3, HBD 1, PSA 61.77, QED 0.54
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: IRUDQSQIPJJXFZ-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.86, ALogP 4.05, HBA 3, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FHCLUARBHKHIQK-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 448.32, ALogP 4.02, HBA 3, HBD 1, PSA 61.77, QED 0.66
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: PAUVCXBRYIWFTM-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 403.87, ALogP 3.91, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIKey: NIQAYAGJQYCQNK-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.45, ALogP 3.88, HBA 3, HBD 2, PSA 77.56, QED 0.52
Compound (SMILES): CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-LBPRGKRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: PCADRQQNOPBVHT-XZMJRDFISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor in THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 3 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.54, ALogP 3.03, HBA 7, HBD 4, PSA 115.4, QED 0.38
Compound (SMILES): CCN[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: KJFXPPJDMGRIMI-OGFXRTJISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 310.42, ALogP 0.22, HBA 6, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@@H]2O
InChIKey: MAZCFXDIYXGRAD-YFKPBYRVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): CC(C)CN[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: VYZDSLFBCSLIEA-SBSPUUFOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 338.48, ALogP 0.86, HBA 6, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(OCCN2S(=O)(=O)c2ccccc2)[C@@H](F)C1
InChIKey: JSJWQXSSQJPVPR-LROBGIAVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.48, ALogP 2.68, HBA 4, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): CN1Cc2ccccc2[C@H](c2ccccc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O
InChIKey: BSGONBKDBGMBNS-LASJEQTRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.55, ALogP 4.17, HBA 5, HBD 1, PSA 71, QED 0.65
Compound (SMILES): CN1Cc2ccccc2[C@@H](c2ccc(F)cc2F)N=C1CCc1ccc(NS(C)(=O)=O)cc1.Cl
InChIKey: DECIONKKGDACND-UQIIZPHYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.56, ALogP 4.9, HBA 4, HBD 1, PSA 61.77, QED 0.56
Compound (SMILES): COc1cc(CC2CCCC[C@@H]2O)cc(Br)c1OC
InChIKey: IDQRGCHJUZGJGW-YUZLPWPTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 329.23, ALogP 3.56, HBA 3, HBD 1, PSA 38.69, QED 0.92
Compound (SMILES): COc1cc(CC2CCCC[C@@H]2O)c(Br)c(Br)c1OC
InChIKey: FQNQZQJJUNTVIK-UMJHXOGRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 408.13, ALogP 4.32, HBA 3, HBD 1, PSA 38.69, QED 0.81
Compound (SMILES): C/C(=C\c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RDIKKVMTSXCIPF-PLWJUESGSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against Lactobacillus casei Dihydrofolate reductase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 439.43, ALogP 2, HBA 8, HBD 5, PSA 194.66, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-INIZCTEOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CN=C3c4ccccc4N=C(SC)N32)CC1
InChIKey: DVYBIZHLZSDANU-KRWDZBQOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver membrane
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 421.57, ALogP 3.31, HBA 7, HBD 0, PSA 43.67, QED 0.76
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: GGOPHOOLGZGBQI-OULXEKPRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Nitric Oxide Synthase Inhibitory activity tested against recombinant bovine eNOS (Endothelial nitric oxide synthase)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.39, ALogP -2.71, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): CCCN(CCc1ccc(C)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: OGGBZQYMCSUKHZ-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 323.48, ALogP 4.51, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Nc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CWAZQSMXHLXXQI-GDERYSGFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 397.39, ALogP -0.89, HBA 10, HBD 5, PSA 159.77, QED 0.35
Compound (SMILES): C[C@@H](NCc1cc2ccccc2[nH]1)c1cccc2ccccc12.Cl
InChIKey: KFILKQPBQZIRST-XFULWGLBSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Ability to stimulate [3H]inositol phosphates accumulation in HEK293 cells expressing the human calcium sensing receptor (CaSR) at 2 mM [Ca2+]
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 300.41, ALogP 5.17, HBA 1, HBD 2, PSA 27.82, QED 0.53
Compound (SMILES): CCCCCCOc1nccnc1[C@@H]1CN2CCC1CC2
InChIKey: MDWBNTHXCKLFDO-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 289.42, ALogP 3.24, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Br.Cc1ccc(N2CCN(CC3CC3c3ccccc3)CC2)c(C)c1
InChIKey: LIGKFDFMSKBNRX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](OC2OC(CO)[C@H](O)C(O)C2O)C=C[C@H]3[C@H]1C5
InChIKey: ODKXLSXYVBVRMS-KGCCUPKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 447.48, ALogP -0.98, HBA 9, HBD 5, PSA 132.08, QED 0.37
Compound (SMILES): C[C@H](NC(=O)OCCCc1c[nH]cn1)C(C)(C)C
InChIKey: RVNLVECYTMCMTN-JTQLQIEISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIKey: ZBDUNBHRAGZXHV-SANMLTNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 516, ALogP 4.29, HBA 4, HBD 2, PSA 94.11, QED 0.53
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)=C(O)O1
InChIKey: NBPXCYKNOJWAMV-NEEKEDPPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 559.69, ALogP 6.18, HBA 7, HBD 2, PSA 129.38, QED 0.29
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-OUTSHDOLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O
InChIKey: ZJBUCZFZQXPYFC-KMMGOQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 544.69, ALogP 4.51, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): C=C(COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4C(C)(C)O)[C@@H](C2)N(CC2CC2)CC[C@]315)C(=O)OC
InChIKey: OVZOHYBBMVIHLB-LJLNTSMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guinea pig brain membrane
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 523.67, ALogP 3.79, HBA 7, HBD 1, PSA 77.46, QED 0.41
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](CC2N=C(c3ccccc3F)c3ccccc3NC2=O)c2ccccc21
InChIKey: BSXZEHXTYSTKIC-MVAUJPHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.72, ALogP 6.44, HBA 5, HBD 2, PSA 100.1, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=NC1C[C@H]1CNc2ccccc21
InChIKey: UWNODOKMPURDDA-LBOXEOMUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 367.45, ALogP 4.44, HBA 3, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): COc1cc(C[C@H]2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC
InChIKey: MKRDKFSQEPQZSX-GFCCVEGCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Inhibitory activity against Beta-1 adrenergic receptor in guinea pig atria
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.39, ALogP 2.69, HBA 6, HBD 3, PSA 80.18, QED 0.71
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: PUMXIHXBTIALFY-LFENUTDDSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30277
Assay: Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1792.96
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@H]3c3ccccc3)[nH]2)c1
InChIKey: SUOCMIKXLFKQTH-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 452.62, ALogP 5.6, HBA 4, HBD 1, PSA 62.4, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1-c1ccc(CN2CCCCC[C@H]2c2ccccc2)[nH]1
InChIKey: WLLDCVHJRCZONV-PMERELPUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]sulpiride from human Dopamine receptor D2, expressed in CHO cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 529.71, ALogP 6.63, HBA 4, HBD 1, PSA 65.64, QED 0.28
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=N/OCCCCC(=O)O)c2cccnc2)c1
InChIKey: AKUSUAZJHUIURR-ANYBSYGZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.52, ALogP 3.74, HBA 6, HBD 3, PSA 131.99, QED 0.14
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CSC)NC(=O)[C@@H](C(C)C)CC(=O)C[C@@H](/C=C/CCSC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: LJWSBGHGHIVOGR-YMBASDKLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibitory concentration against human Histone deacetylase 2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 569.79, ALogP 2.85, HBA 8, HBD 3, PSA 130.67, QED 0.18
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl
InChIKey: JUWNVOZTJWHYPK-PKLMIRHRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 6.8-31.2
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 286.38, ALogP 2.74, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIKey: PGISQOONVUOMIG-RSAXXLAASA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.6-3.6
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C#CCN(C)[C@H]1CCc2ccc(O)cc21
InChIKey: AXIKLEVFYDZYKE-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 22-24
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 201.27, ALogP 1.94, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C#CCN(C)[C@@H](C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: FTMQGFFVKGHYEQ-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.8-1.0
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.48, ALogP 3.95, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)N(C)[C@@H](O)NC1=O
InChIKey: OZDREFLNGRGSTR-GGCOEFQOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1034.23
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)N[C@@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AMSSXMFYNJXXDJ-UFNOXYSZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1124.31
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)c3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: MYPNMQPMQUAOTH-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 487.57, ALogP 3.46, HBA 7, HBD 3, PSA 131.5, QED 0.51
Compound (SMILES): CC(C)(C)NC[C@H](O)CON=C(C1CC1)C1CC1
InChIKey: FLNWZZIIHDRLFB-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor determined as pA2 in guinea pig trachea
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 254.37, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CN1CCCC[C@@H]1Cn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIKey: KSLCYQTUSSEGPT-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.34, ALogP 4.96, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCC[N+]2(C)C)C[S@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-LUQVCMFFSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-NMSKTSORSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-VQSDNHQRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): O=C(NCc1c[nH]c2ccccc12)[C@H]1CCCN1Cc1cccc2ccccc12
InChIKey: CUWTVICBYHBSOX-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 383.5, ALogP 4.6, HBA 2, HBD 2, PSA 48.13, QED 0.53
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC1CSc2ccccc2N(CC(=O)O)C1=O.Cl
InChIKey: OPJHYCSPZXXJMA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme in rat
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.54, ALogP 2.73, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](C)c1ccco1
InChIKey: FWFWHUDKQSGFOX-ZXOJQQQWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.59, ALogP 8.03, HBA 3, HBD 0, PSA 39.44, QED 0.16
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CC[C@H](C)C[C@@H]2C(=O)O)C1
InChIKey: PZSNQMCWCJJINB-UNPWZGGWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.66, ALogP 0.22, HBA 8, HBD 6, PSA 179.88, QED 0.19
Compound (SMILES): O=S(=O)(O)OC[C@@H]1O[C@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C(OS(=O)(=O)O)O[C@H]2COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: CYHQOPDVWXHUIS-ZHTHYQTRSA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Dissociation constant for Fibroblast growth factor 2
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 982.81, ALogP -6.78, HBA 27, HBD 8, PSA 536.49, QED 0.05
Compound (SMILES): O=C(Nc1ccccc1)ON=C1CCCCC1Cn1ccnc1
InChIKey: OXUWVXHBRRNACY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 312.37, ALogP 3.68, HBA 5, HBD 1, PSA 68.51, QED 0.69
Compound (SMILES): CCCCN1CC[C@@H]2c3ccccc3CC[C@H]2C1.Cl
InChIKey: NGXFFHFTHJBDES-NBLXOJGSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 243.39, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(C)[C@]1(C)Cc2ccccc2[C@@H](c2ccccc2)C1.Cl
InChIKey: AMPNBSZIVADIQM-STYNFMPRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 1788 nM (pChEMBL 5.75)
Descriptors: MW 265.4, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CSc1ccc([C@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1.Cl
InChIKey: DINDRDOFKXNRRM-GJFSDDNBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Blockade of Na+ current in frog oocytes expressing human cardiac sodium channel (HH1)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.64, ALogP 4.89, HBA 6, HBD 1, PSA 71, QED 0.51
Compound (SMILES): OC[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CLVUFWXGNIFGNC-GGTDAZAQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal maltase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)N2C[C@@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: NTTUAEGHFUAPMK-VQIWEWKSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.05, ALogP 6.12, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-BDQAORGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cl.c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YXFYPWNHKYOINK-URBRKQAFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.Nc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: DRYOIZKHXHRZNX-URBRKQAFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 264.37, ALogP 3.55, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Cl.FC(F)(F)c1cccc([C@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIKey: IXIOHWIWSDAQFR-URBRKQAFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)Cn1c(CN(C(=O)c2ccc(C(=O)O)cc2)c2ccc(OC3CCN(C(=N)N)CC3)cc2)nc2cc(C(=N)N)ccc21)c1ccccc1.Cl.Cl
InChIKey: TWDCWNBLCXDWKB-PPLJNSMQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 715.82, ALogP 4.48, HBA 8, HBD 6, PSA 216.74, QED 0.08
Compound (SMILES): Cc1ccc([C@@]2(F)C[C@H]2N)cc1.Cl
InChIKey: KFLOXQOCAOOZJG-UXQCFNEQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human liver monoamine oxidase B
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-RTI-55 from Dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCCc2ccccc21
InChIKey: XZMBPKSQKHDABB-HLRBRJAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.47, ALogP 2.48, HBA 4, HBD 3, PSA 106.94, QED 0.62