lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: GWXMWHCYBJJJND-GDBMZVCRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 371.52, ALogP 2.53, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): OCC1Cc2ccccc2CN1
InChIKey: ZSKDXMLMMQFHGW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity measured against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 163.22, ALogP 0.69, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): C[C@@H]1Cc2ccccc2CN1
InChIKey: UEKQPSAKUNXFHL-MRVPVSSYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 147.22, ALogP 1.72, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CC1Cc2ccccc2CN1
InChIKey: UEKQPSAKUNXFHL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro for inhibition of Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 147.22, ALogP 1.72, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2)C1
InChIKey: LYCSUAGKQMUTBR-ZWNOBZJWSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Tested for the agonistic activity against Metabotropic glutamate receptor 6
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.28, ALogP 0.13, HBA 4, HBD 3, PSA 103.86, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: FLPUCLSORYCSPS-SXOMAYOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.74, ALogP 6.42, HBA 3, HBD 3, PSA 95.5, QED 0.16
Compound (SMILES): COc1cc(C)cc(OC)c1CC(C)N
InChIKey: CFFJUEYUTHKVMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for its ability to displace (+/-)[125I]-DOI from 5-hydroxytryptamine 2C receptor in cloned rat cell culture
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1COCC1=O
InChIKey: RETZIRPJWJFESI-BHWOMJMDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.42, ALogP 1.46, HBA 5, HBD 2, PSA 97.39, QED 0.8
Compound (SMILES): O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12
InChIKey: ZLCXFVKCVPHTIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 272.14, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CN(C)CCOc1cccnc1
InChIKey: NNKLMOMWOOXRDH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-(-)-cytisine from alpha4beta2 nicotine acetylcholine receptor in rat brain membranes
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 166.22, ALogP 1.02, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: LSBDJGANJWONSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound is evaluated for the inhibitory against HIV -1 reverse transcriptase with rAdT as the template primer.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 525.38, ALogP 5.36, HBA 8, HBD 0, PSA 97.36, QED 0.23
Compound (SMILES): Cc1c2c(c(CC(C)N)c3c1CCO3)OCC2
InChIKey: PSEDSSOSMWPGTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for its ability to displace (+/-)[125I]-DOI from 5-hydroxytryptamine 2C receptor in cloned rat cell culture
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 233.31, ALogP 1.75, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): Cc1c2ccoc2c(CC(C)N)c2occc12
InChIKey: JGSDPWBXHNULLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for its ability to displace (+/-)[125I]-DOI from 5-hydroxytryptamine 2C receptor in cloned rat cell culture
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 229.28, ALogP 3.38, HBA 3, HBD 1, PSA 52.3, QED 0.73
Compound (SMILES): O=C(O)C(CS)Cc1ccccc1
InChIKey: ZUEBVBPVXLQMQR-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 196.27, ALogP 1.86, HBA 2, HBD 2, PSA 37.3, QED 0.72
Compound (SMILES): NCCSSCCN
InChIKey: APQPRKLAWCIJEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 152.29, ALogP 0.29, HBA 4, HBD 2, PSA 52.04, QED 0.44
Compound (SMILES): Cc1cc(N)nc2c1CCCC2
InChIKey: RGCUFPWLSHCPCA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): Nc1ccc2c(n1)CCC2
InChIKey: HNOVETPPRHXNDM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 134.18, ALogP 1.15, HBA 2, HBD 1, PSA 38.91, QED 0.58
Compound (SMILES): Nc1cc2c(cn1)CCCC2
InChIKey: PQJSKRANCYSNLG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 148.21, ALogP 1.54, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): CC(N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccncc4c3=O)C[C@@H]21
InChIKey: KRBXRJXSCYGFMO-KBXCAEBGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 10.57 nM (pChEMBL 7.980000019073486)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cnccc4c3=O)C[C@@H]21
InChIKey: DQYOZIINFGPXBN-KBXCAEBGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4[nH]ccc4c3=O)C[C@@H]21
InChIKey: GGFLSBNZVPANMF-SUMWQHHRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 380.45, ALogP 1.69, HBA 5, HBD 2, PSA 83.12, QED 0.72
Compound (SMILES): O=C(O)CCC(CCCS)C(=O)O
InChIKey: FNLNSQHJKVQCBP-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 206.26, ALogP 1.26, HBA 3, HBD 3, PSA 74.6, QED 0.55
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc3ccccc23)C1
InChIKey: QAHGNZYFTSTHIG-RHSMWYFYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 3 expressed in RGT cells.
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 314.34, ALogP 1.28, HBA 4, HBD 3, PSA 103.86, QED 0.79
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CC1SC(O)C(O)C(O)C1O
InChIKey: QVIFEFBNURQVKR-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for the inhibitory activity against alpha-L-fucosidase from bovine epididymis
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 180.22, ALogP -1.48, HBA 5, HBD 4, PSA 80.92, QED 0.37
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
InChIKey: PHGWDAICBXUJDU-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12
InChIKey: PHGWDAICBXUJDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): Cc1cnc(N)cc1C
InChIKey: VYQFIVPHBLAONR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
InChIKey: ZZORFUFYDOWNEF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CN1CCCC1c1cncc(Br)c1
InChIKey: VKHLFAFBADEABG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 241.13, ALogP 2.61, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccccc4c3=O)C[C@@H]21
InChIKey: QYTLWWWPYDZRAG-HNAYVOBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 391.47, ALogP 2.36, HBA 5, HBD 1, PSA 67.33, QED 0.74
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccnc4c3=O)C[C@@H]21
InChIKey: UUWKLRJOWBMKIO-WMLDXEAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): Cc1ccnc(N)c1C
InChIKey: GJHFAHVMZHRUFR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): Cc1ccc(N)nc1
InChIKey: CMBSSVKZOPZBKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2-c2ccccc2)C1
InChIKey: QDTRLCVOWWXYMA-VQIMIIECSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 3 expressed in RGT cells.
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 340.38, ALogP 1.79, HBA 4, HBD 3, PSA 103.86, QED 0.77
Compound (SMILES): CCCCc1c(C)[nH]c2c1C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: BTCOKWCUDKSNMX-NNMXSAHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 binding in ICR mouse brain membranes using the radioligand [3H][Ala2,Glyol5]enkephalin
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.58, ALogP 4.07, HBA 4, HBD 3, PSA 68.72, QED 0.66
Compound (SMILES): CCN(CC)C(=S)S
InChIKey: LMBWSYZSUOEYSN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: YPELFRMCRYSPKZ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxytryptamine 3 receptor
Measurement: Ki = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)cccc4c3=O)C[C@@H]21
InChIKey: KKPIEWMOXUDHDQ-HNAYVOBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 421.5, ALogP 2.37, HBA 6, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCCCC3)cc2)cc1
InChIKey: NPZDPBHMFYXBRP-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.5, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1
InChIKey: BTZXQMHZPVTFBL-YITPRAEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 550.68, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C)N(C)CC(C1=NCCN1)O2
InChIKey: JSZHYRZFCNMKHX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 245.33, ALogP 1.5, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(NCc4ccccc4)C3)cc2)cc1
InChIKey: ZYWQCDFNGKDOSB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 508.64, ALogP 4.44, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HELJBCMRZADMRA-AMLGIXIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 binding in ICR mouse brain membranes using the radioligand [3H][Ala2,Glyol5]enkephalin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.54, ALogP 4.09, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): Cc1[nH]c2c(c1C)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: YKAILWUVFPIRIV-HLIMROSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 binding in ICR mouse brain membranes using the radioligand [3H][Ala2,Glyol5]enkephalin
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.5, ALogP 3.04, HBA 4, HBD 3, PSA 68.72, QED 0.73
Compound (SMILES): Cc1[nH]c2c(c1Cc1ccccc1)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: PTRLFMOZDQWPIS-FKKYHJNPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 binding in ICR mouse brain membranes using the radioligand [3H][Ala2,Glyol5]enkephalin
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 468.6, ALogP 4.32, HBA 4, HBD 3, PSA 68.72, QED 0.53
Compound (SMILES): O=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCC1
InChIKey: UEVQEKTWOVYWOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibitory activity against Adenosine A2a receptor using [3H]NECA in rat striatal membranes
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.45, ALogP 4.09, HBA 6, HBD 1, PSA 89.49, QED 0.53
Compound (SMILES): O=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCCC1
InChIKey: FYVRWMAVMDCLPI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibitory activity against Adenosine A2a receptor using [3H]NECA in rat striatal membranes
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.5, ALogP 4.87, HBA 6, HBD 1, PSA 89.49, QED 0.48
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4sccc4c3=O)C[C@@H]21
InChIKey: YMBUQNAAUFTUND-SUMWQHHRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C(C)C)c(OC)sc4c3=O)C[C@@H]21
InChIKey: KHIULIFNYWCVQZ-MAUKXSAKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 469.61, ALogP 3.55, HBA 7, HBD 1, PSA 76.56, QED 0.6
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)c(OC)sc4c3=O)C[C@@H]21
InChIKey: LKCYRIGBAXUBGO-WMLDXEAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.55, ALogP 2.74, HBA 7, HBD 1, PSA 76.56, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)NCN(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)C2
InChIKey: CTAPRHUYCGFSKX-LAUBAEHRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.56, ALogP 3.56, HBA 6, HBD 1, PSA 46.2, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(Nc4ccccc4)C3)cc2)cc1
InChIKey: LJNWPYWHBAYDNO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.61, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: LBNTZOSDPQSCQC-UXHICEINSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.55, ALogP 3.69, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(C(F)(F)F)cc21
InChIKey: GQYXXZQBDSGBQZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.27, ALogP 1.9, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(CO)cc21
InChIKey: NHUFNBSQNJEASQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 247.3, ALogP 0.38, HBA 5, HBD 2, PSA 57.09, QED 0.79
Compound (SMILES): CN1CC(C2=NCCN2)Oc2cc3ccccc3cc21
InChIKey: YCNXXPWURBUYPO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 267.33, ALogP 2.04, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO
InChIKey: TUYWTLTWNJOZNY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-ET1 from ETA receptor (unknown origin) expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 605.64, ALogP 3.21, HBA 13, HBD 3, PSA 200.11, QED 0.19
Compound (SMILES): COCCOC(=O)N(Cc1ccccc1)C1CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: YHTDLXCRQOJRHH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 610.73, ALogP 4.94, HBA 7, HBD 2, PSA 131.47, QED 0.26
Compound (SMILES): CCCN(C)C(=O)Oc1nsnc1-c1c(Cl)cccc1Cl
InChIKey: JPXHDJHUEXAQRF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory effect on HIV-1 RT activity using template primer,poly (rC)-oligo (dG)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.24, ALogP 4.35, HBA 5, HBD 0, PSA 55.32, QED 0.83
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CBQDRESFZVYMJZ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): CC(N)C(O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): C[C@H]1CN(C2CCCC(O)C2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IPNCIYMPOMYQMQ-MTYUVTTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 303.45, ALogP 3.3, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2c(Cl)cccc2Cl)C1
InChIKey: XYCDYOGCZKBXGO-ZWNOBZJWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 3 expressed in RGT cells.
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 333.17, ALogP 1.43, HBA 4, HBD 3, PSA 103.86, QED 0.77
Compound (SMILES): COC(=O)c1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
InChIKey: RXINGPJCQZSBIJ-XJKSGUPXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 455.54, ALogP 2.21, HBA 8, HBD 1, PSA 93.63, QED 0.59
Compound (SMILES): O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12
InChIKey: WHNTZSWHUFUFKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12
InChIKey: PHGWDAICBXUJDU-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4c(F)cccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AFCSRSLSUATDRN-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 426.86, ALogP 1.52, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): C[C@H]1CN(C2CCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: NTDJVWSTOQSGAW-KBXCAEBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 273.42, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C[C@H]1CN(C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: XGBBSWHUIPWRCP-HNAYVOBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 287.45, ALogP 4.32, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: AOWXOHHSFCOOOB-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MMDRCAWXEQUPEZ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 458.42, ALogP 1.63, HBA 10, HBD 3, PSA 122.75, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KHXFQZSRCZLJQI-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 443.31, ALogP 2.04, HBA 9, HBD 3, PSA 113.52, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SOBIQASFWVQIRM-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 443.31, ALogP 2.04, HBA 9, HBD 3, PSA 113.52, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: VDDUJINYXKGZLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 3440.7 nM (pChEMBL 5.460000038146973)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DENVWHYRDWTMQL-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 430.53, ALogP 2.03, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1
InChIKey: JARNORYOPMINDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards mouse LtK- cells transfected with human D2 receptor using [3H]spiperone
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.63, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(O)cccc2C1
InChIKey: HFPUZJYAPWLJOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.58, ALogP 5.06, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): FC(F)(F)c1cc2c(cc1Cl)N1CCNC[C@@H]1CN2
InChIKey: CZHWKMIRTKUCSN-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 291.7, ALogP 2.56, HBA 3, HBD 2, PSA 27.3, QED 0.77
Compound (SMILES): Clc1cc2c(cc1Cl)N1CCNC[C@H]1CN2
InChIKey: DYCDNKQNLQYZCD-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 258.15, ALogP 2.2, HBA 3, HBD 2, PSA 27.3, QED 0.75
Compound (SMILES): O=C1Nc2cc(F)c(F)cc2N2CCNCC12
InChIKey: OUPPHZQRSSYATF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 239.22, ALogP 0.7, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): COc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: IVXWVHHHBJNBQU-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.45, ALogP 0.74, HBA 10, HBD 3, PSA 122.75, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MGCMVGTZTCDFSS-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.39
Compound (SMILES): Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: MBYQFUKERMUKDQ-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): N[C@@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-CRCLSJGQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3-receptor using [3H]N-alpha-methyl histamine
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccc(OC)cc2C1O3
InChIKey: JHBJXFJNSKBBLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 3002.9 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)c(OC)cc2C1O3
InChIKey: ZGWVRJWWDJNRNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 9341.4 nM (pChEMBL 5.03000020980835)
Descriptors: MW 422.48, ALogP 4.12, HBA 6, HBD 1, PSA 73.02, QED 0.64
Compound (SMILES): N#Cc1cc(-c2ccncc2)cnc1O
InChIKey: SEQOYYYZFNJQSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 197.2, ALogP 1.72, HBA 4, HBD 1, PSA 69.8, QED 0.76
Compound (SMILES): COc1cccc2c1CCC(N(C)CCCCNC(=O)c1ccc(-c3ccccc3)cc1)C2
InChIKey: FOYUWODSNRINIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 442.6, ALogP 5.36, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(O)cccc2C1
InChIKey: RISZOHTXHUANFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.63, ALogP 5.84, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12
InChIKey: LSFRIVKFHJGLDR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 305.69, ALogP 2.09, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
InChIKey: LSFRIVKFHJGLDR-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.69, ALogP 2.09, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: ZFQPOANUZSLNNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 4563.5 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.43, ALogP 3.8, HBA 5, HBD 1, PSA 63.79, QED 0.7
Compound (SMILES): CCCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: PPAUYLKOXHOIRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 1905.1 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)NCC(=O)NCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: KKXZNPZWFWSTFC-FWEHEUNISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity of Opioid receptor delta 1 by the displacement of delta-selective [3H]DSLET from brain membrane preparations.
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 740.82, ALogP -2.3, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): NCC[C@@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OTBYLNCJHFPRTL-RQJHMYQMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 151.21, ALogP 0.86, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc3c(c12)CN1CCc2cc(OC)c(OC)cc2C1O3
InChIKey: WENKIEOMTSYROD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 7703.7 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.45, ALogP 3.81, HBA 6, HBD 1, PSA 73.02, QED 0.66
Compound (SMILES): N#Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: YRFHAYJJVGLEQC-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 399.43, ALogP 0.6, HBA 10, HBD 3, PSA 137.31, QED 0.42
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OCC)ccc2C1O3
InChIKey: BDIZCMDNZUBLMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2565 nM (pChEMBL 5.590000152587891)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(C)ccc2C1O3
InChIKey: WZEWMBNWOJJFNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 9524.7 nM (pChEMBL 5.019999980926514)
Descriptors: MW 376.46, ALogP 4.41, HBA 4, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(cccc2OCC2CC2)C1
InChIKey: UUKCJRIPKQWEID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.72, ALogP 6.92, HBA 3, HBD 1, PSA 41.57, QED 0.25
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(cccc2C(N)=O)C1
InChIKey: LKZYQJSJNFLIIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.66, ALogP 5.23, HBA 3, HBD 2, PSA 75.43, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DYCJFJRCWPVDHY-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPVJDWGCBDOOLG-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: CFROMQQFSYBIHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 13138 nM (pChEMBL 4.880000114440918)
Descriptors: MW 378.43, ALogP 3.72, HBA 5, HBD 1, PSA 63.79, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C1Oc3ccc4[nH]c(C)cc4c3CN1CC2
InChIKey: KPZUVZJSQLBQHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 14677.7 nM (pChEMBL 4.829999923706055)
Descriptors: MW 350.42, ALogP 3.94, HBA 4, HBD 1, PSA 46.72, QED 0.76
Compound (SMILES): C[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: OTVSEAHLIUCIKT-ZETCQYMHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 192.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.17, QED 0.54
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(Br)cccc2C1
InChIKey: HBJXUXOERUVVGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.53, ALogP 6.9, HBA 2, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2ccccc2C1
InChIKey: UJNGTNSLEZLHFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 440.63, ALogP 6.13, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): NC[C@@H]1C[C@@H]1c1c[nH]cn1
InChIKey: LMFNLINKCDGRTE-WDSKDSINSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 137.19, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccccc2C1O3
InChIKey: GVRIVFLIGBHYRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2680.7 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.43, ALogP 4.1, HBA 4, HBD 1, PSA 54.56, QED 0.7
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: JPUTZCOAZTZEHB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.9, ALogP 4.85, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(CO)C2
InChIKey: RNUCRXHRBPLYTA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of wild type human PNMT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 208.22, ALogP 0.6, HBA 4, HBD 2, PSA 75.4, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1C1(O)CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: TWXBHMQLKGPCTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.6, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cccc(C)c2C1O3
InChIKey: BLDNOAIVFGARLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 376.46, ALogP 4.41, HBA 4, HBD 1, PSA 54.56, QED 0.67