lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)cc1
InChIKey: COYVFVIKFYVYSP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 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 = 3100 nM (pChEMBL 5.510000228881836)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.44, ALogP 1.97, HBA 7, HBD 0, PSA 77.73, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cc1
InChIKey: GIXHBIJQDQGJEM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.95, ALogP 4.11, HBA 6, HBD 1, PSA 76.13, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1n[nH]c2ccccc12
InChIKey: JWIPKFXVVRUWAM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of Sirtuin-1 (unknown origin) incubated for 30 mins by luminogenic SIRT-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.02, HBA 2, HBD 3, PSA 73.57, QED 0.54
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1
InChIKey: LCAMQADQTSRNRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.48, ALogP 4.1, HBA 7, HBD 1, PSA 85.07, QED 0.47
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1
InChIKey: JIROGKPROQQYGE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at 3xHA-tagged full-length human CFTR F508del mutant expressed in human CFBE41o- cells assessed as restoration of plasma membrane density of channel incubated for 24 hrs in presence of VX-809/N-(5-(4-fluorobenzyl)thiazol-2-yl)-2,5-dimethylfuran-3-carboxamide by ELISA
Measurement: EC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 479.99, ALogP 5.1, HBA 6, HBD 2, PSA 92.67, QED 0.42
Compound (SMILES): C[C@H](CNC(=O)Cc1c(F)ccc(F)c1F)C1CCN(C(=O)OC2(C)CC2)CC1
InChIKey: LMTLIYJZXZJSGM-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.45, ALogP 3.8, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): C[C@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WDSJGLRGQYNOEF-MGSBGFIHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of Tachykinin receptor 1
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 825.97, ALogP 2.25, HBA 7, HBD 7, PSA 201.83, QED 0.12
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HDCZIKGDIUQUOY-JCBYVOGESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 453.63, ALogP 1.64, HBA 7, HBD 4, PSA 104.89, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(OCCN2S(=O)(=O)c2ccccc2)[C@H](F)C1
InChIKey: JSJWQXSSQJPVPR-QSVWIEALSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
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 = 7300 nM (pChEMBL 5.139999866485596)
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 = 4500 nM (pChEMBL 5.349999904632568)
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 = 9300 nM (pChEMBL 5.03000020980835)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
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): CC[C@@]1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCO[C@H](C)C1
InChIKey: KGFOIXZAHKGALA-CRICUBBOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase from human whole blood
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.5, ALogP 5.1, HBA 4, HBD 0, PSA 40.46, QED 0.59
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=NC1C[C@@H]1CNc2ccccc21
InChIKey: UWNODOKMPURDDA-PLEWWHCXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 367.45, ALogP 4.44, HBA 3, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1C[C@H]1CNc2ccccc21
InChIKey: OXSUDDPCTKVKFQ-UEDXYCIISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.44, ALogP 4.58, HBA 3, HBD 2, PSA 53.49, QED 0.69
Compound (SMILES): NC[C@]1(O)CCC2CCCCC2C1
InChIKey: MAFDQVWQNYKOJS-ILDUYXDCSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Tested for inhibitory activity against bovine adrenal norepinephrine N-methyl-transferase using phenylethanolamine as substrate
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 183.29, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.65
Compound (SMILES): CCCCc1ccc(Nc2nc3c(ncn3[C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1
InChIKey: JAXMZNNMUDQIPH-FJXLLPKBSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 415.45, ALogP 0.82, HBA 9, HBD 5, PSA 145.52, QED 0.38
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 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 413.43, ALogP 0.55, HBA 10, HBD 4, PSA 134.78, QED 0.47
Compound (SMILES): CCC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VTGAZKVFAIUFMD-OTMMVIPVSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18298
Assay: Inhibition constant was evaluated with kidney Methionine adenosyltransferase II form of rat methionine adenosyltransferase, when ATP was the variable substrate (60 uM)
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 549.26, ALogP -0.46, HBA 14, HBD 7, PSA 279.13, QED 0.18
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 = 48.3 nM (pChEMBL 7.320000171661377)
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 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 427.46, ALogP 0.94, HBA 10, HBD 4, PSA 134.78, QED 0.47
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](F)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: YQKAZGQCCWSIOX-PYQYHBBISA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 671.45, ALogP -1.33, HBA 18, HBD 7, PSA 307.04, QED 0.12
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: RTKWIDBXPQNBNM-YQYAWQTKSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 376.42, ALogP -0.28, HBA 9, HBD 4, PSA 148.41, QED 0.57
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 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 = 8.4 nM (pChEMBL 8.079999923706055)
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 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 = 1.5 nM (pChEMBL 8.819999694824219)
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 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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.45, ALogP -0.05, HBA 10, HBD 5, PSA 145.78, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/Br)[C@@H](O)[C@H]1O
InChIKey: RRMXWUNPEUYSHV-AFDMUZHHSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Tested for kinetic constant for the inhibition of recombinant human placental S-Adenosyl-L-homocysteine Hydrolase
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.15, ALogP -0.06, HBA 8, HBD 3, PSA 119.31, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/Cl)[C@@H](O)[C@H]1O
InChIKey: UJALHGPTFHVBBT-AFDMUZHHSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Tested for kinetic constant for the inhibition of recombinant human placental S-Adenosyl-L-homocysteine Hydrolase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 297.7, ALogP -0.22, HBA 8, HBD 3, PSA 119.31, QED 0.7
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 = 21 nM (pChEMBL 7.679999828338623)
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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 704.47, ALogP 0.73, HBA 17, HBD 7, PSA 305.2, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CO[P@@](O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ROYJKVPBJVNHCQ-LFEMRJBFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 523.25, ALogP -1.51, HBA 14, HBD 7, PSA 262.06, QED 0.19
Compound (SMILES): CSc1nc(N)c2ncn(C3O[C@H](CO[P@@](O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WJQPBUVDCRWFKD-ZTQXQYKHSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.34, ALogP -0.79, HBA 15, HBD 7, PSA 262.06, QED 0.11
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
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 = 9400 nM (pChEMBL 5.03000020980835)
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 = 6000 nM (pChEMBL 5.21999979019165)
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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.53, ALogP 5.86, HBA 5, HBD 1, PSA 79.73, QED 0.52
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-IOVMHBDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.66, ALogP 0.22, HBA 8, HBD 6, PSA 179.88, QED 0.19
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase)
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for 50% inhibition of HIV-RT (HIV reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.15, ALogP -0.21, HBA 11, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): O=S(=O)(O)CC1CC[C@@H](CS(=O)(=O)O)C[C@H]1CS(=O)(=O)O
InChIKey: ZFKUCQBXDACBMI-NBXIYJJMSA-N
Target: Inositol polyphosphate-5-phosphatase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14642
Assay: Tested for inhibition of 5-phosphatase isolated from human erythrocyte membrane
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.44, ALogP -0.32, HBA 6, HBD 3, PSA 163.11, QED 0.53
Compound (SMILES): O=C(O)C1Cc2c(O)noc2CN1
InChIKey: QOFAMUTZWHXYLI-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H[AMPA from rat recombinant GluA1o expressed in sS9 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 184.15, ALogP -0.52, HBA 5, HBD 3, PSA 95.59, QED 0.54
Compound (SMILES): CCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O
InChIKey: WIESNNVNXBYTFK-DFYQSJSGSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 253.34, ALogP 2.7, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CCCN(CCC)[C@H]1Cc2cccc3nc(O)n(c23)C1.Cl
InChIKey: WOIHACHAZHAFRL-ZOWNYOTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HDCZIKGDIUQUOY-FLARENCQSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.63, ALogP 1.64, HBA 7, HBD 4, PSA 104.89, QED 0.28
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: RTKWIDBXPQNBNM-UZKMKHCNSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.42, ALogP -0.28, HBA 9, HBD 4, PSA 148.41, QED 0.57
Compound (SMILES): C[C@@H](CC1=NCCN1)c1ccccc1
InChIKey: DTPSERSDLDHWEK-JTQLQIEISA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheochromocytoma 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), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheochromocytoma 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): C[C@H](C(=O)O)n1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: UDGZYDIQISZUJL-LLVKDONJSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.31, ALogP 3.66, HBA 3, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): C[C@@H](CN1CCOCC1)n1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: YXWSEKFRRDMPBM-INIZCTEOSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 366.44, ALogP 3.9, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: AXZHYJFBBATDMR-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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: 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 = 9000 nM (pChEMBL 5.050000190734863)
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: 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 = 800 nM (pChEMBL 6.099999904632568)
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-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
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: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
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: 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 = 11000 nM (pChEMBL 4.960000038146973)
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: 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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.45, ALogP 3.88, HBA 3, HBD 2, PSA 77.56, QED 0.52
Compound (SMILES): CCCN1CCC[C@H](c2ccc(C)c(C)c2)C1.Cl
InChIKey: FYCADJCOSUMNIA-NTISSMGPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity for dopamine D1-like receptor labelled with [3H]SCH-23390 in retina
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C[C@@H](CNC(=O)Cc1c(F)ccc(F)c1F)C1CCN(C(=O)OC2(C)CC2)CC1
InChIKey: LMTLIYJZXZJSGM-ZDUSSCGKSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity against human GPR119 receptor expressed in HEK293 cells assessed as beta-lactamase production by cAMP response element assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 412.45, ALogP 3.8, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-LBPRGKRZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccsc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: JJORTIMBPCPJQS-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 474.69, ALogP 6.68, HBA 6, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCCCC[C@@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: MXQMBLGAVBSISP-MRXNPFEDSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.5, ALogP 6.13, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): C[C@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WDSJGLRGQYNOEF-PKUDWBDQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of Tachykinin receptor 1
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 825.97, ALogP 2.25, HBA 7, HBD 7, PSA 201.83, QED 0.12
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG in HEK293 cells after 1 hrs by scintillation counting
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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 at 3 degree C
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
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 inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
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 at 3 degree C
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.13, ALogP 4.32, HBA 3, HBD 1, PSA 38.69, QED 0.81
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1.[I-]
InChIKey: XKIUNKMRICVREO-VQIWEWKSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to calcium channels of rat heart membranes.
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.63, ALogP 4.59, HBA 7, HBD 1, PSA 107.77, QED 0.14
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), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against recombinant human (rh) Dihydrofolate reductase
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
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-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1A adrenergic receptor of rat submaxillary gland membranes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
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-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1A adrenergic receptor of rat submaxillary gland membranes
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.39, ALogP -2.71, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): NCCC[C@@H](NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
InChIKey: PBIHHFZRICJQBU-KZYPOYLOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neuronal nitric oxide synthase)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.37, ALogP -3.1, HBA 7, HBD 6, PSA 217.78, QED 0.07
Compound (SMILES): CCN(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(OC)c1
InChIKey: BIFBYADJZPNSBE-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.51, ALogP 2.98, HBA 4, HBD 3, PSA 108.51, QED 0.45
Compound (SMILES): CCCN(CCc1ccc(C)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: OGGBZQYMCSUKHZ-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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), Rattus norvegicus
UniProt: P48442
Assay: Ability to stimulate [3H]inositol phosphates accumulation in CHO cells expressing rat Calcium sensing receptor (CaSR) at 2 mM [Ca2+]
Measurement: EC50 = 1000 nM (pChEMBL 6)
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]OXO-M as the radioligand.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 289.42, ALogP 3.24, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CN1Cc2c(N)cccc2[C@@H](c2ccc(O)c(O)c2)C1
InChIKey: ODIYTWXTFQEXKZ-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration that produces 50 % displacement of specific [3H]spiroperidol binding to rat caudate membrane preparations.
Measurement: IC50 = 99100 nM (pChEMBL 4)
Descriptors: MW 270.33, ALogP 2.26, HBA 4, HBD 3, PSA 69.72, QED 0.55
Compound (SMILES): O.O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: LPBBGPNDTVMRSJ-YWCYWZQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 566.7, ALogP 4.05, HBA 5, HBD 4, PSA 104.47, QED 0.23
Compound (SMILES): Cl.O=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2c(sc3ccccc23)CN1
InChIKey: IPRJDKMLMDPMBH-RSAXXLAASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.44, ALogP 2.96, HBA 5, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): Cl.O=C(NC1CCCCC1)[C@@H]1Cc2c(sc3ccccc23)CN1
InChIKey: SHTHLAWARIXQGO-RSAXXLAASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 314.45, ALogP 3.36, HBA 3, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): COC[C@@H](O)COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O
InChIKey: XEMABSKOHROFJL-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.38, ALogP 3.87, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): Br.Cc1ccc(N2CCN(CC3CC3c3ccccc3)CC2)c(C)c1
InChIKey: LIGKFDFMSKBNRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C[C@@H]2OCCN(NCCc3ccccc3)C2=O)cc1
InChIKey: GLDCXFJXLWSNJT-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 409.49, ALogP 0.95, HBA 5, HBD 4, PSA 120.54, QED 0.36
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-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): C[C@@H](N)Cc1ccc(I)cc1
InChIKey: VZPKOWYCGWOYRF-SSDOTTSWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 261.11, ALogP 2.18, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIKey: ZBDUNBHRAGZXHV-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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: Ki = 0.1 nM (pChEMBL 10)
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: Ki = 0.06 nM (pChEMBL 10.220000267028809)
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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 544.69, ALogP 4.51, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): N=C(c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCC1
InChIKey: WNEFIHZOWXDTPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.47, ALogP 6, HBA 4, HBD 2, PSA 74.01, QED 0.2
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.45, ALogP 4.44, HBA 3, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): CN1C[C@@H](CC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c2ccccc21
InChIKey: OHOJWIUYNABDSD-LCQOSCCDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 395.51, ALogP 4.49, HBA 3, HBD 0, PSA 35.91, QED 0.65