lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C2CCC1C(c1ccc(Cl)cc1)C2
InChIKey: BYKWZRJIQJVYGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43144
Assay: The compound was tested for the inhibition of binding of [3H]epibatidine to central nicotinic acetylcholine receptor (nAChR) in rat brain.
Measurement: Kd = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 235.76, ALogP 3.68, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cc1
InChIKey: ONGUNCXEJINACZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43144
Assay: The compound was tested for the inhibition of binding of [3H]epibatidine to central nicotinic acetylcholine receptor (nAChR) in rat brain.
Measurement: Kd = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 207.7, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CN1C2CCC1C(c1ccc(Br)cc1)C2
InChIKey: NLGYSHNQQPMGKF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43144
Assay: The compound was tested for the inhibition of binding of [3H]epibatidine to central nicotinic acetylcholine receptor (nAChR) in rat brain.
Measurement: Kd = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 266.18, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QQBWSORAVMNVHR-ACZARZSMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 692.9, ALogP 3.59, HBA 8, HBD 6, PSA 163.34, QED 0.17
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cc1
InChIKey: GXRHSMGIBFOLIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43144
Assay: The compound was tested for the inhibition of binding of [3H]epibatidine to central nicotinic acetylcholine receptor (nAChR) in rat brain.
Measurement: Kd = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 191.25, ALogP 2.43, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Brc1ccc(C2CC3CCC2N3)cc1
InChIKey: WMIXHXVCKLOTNW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43144
Assay: The compound was tested for the inhibition of binding of [3H]epibatidine to central nicotinic acetylcholine receptor (nAChR) in rat brain.
Measurement: Kd = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 252.16, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC[C@H](CNC(C)=O)CC3)[nH]c2n(CCC)c1=O
InChIKey: XFYITOILSTZMGV-SHTZXODSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor using [3H]- CHA or [3H]- PIA antagonism of adenylate cyclase inhibition in rat adipocytes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.5, ALogP 2.12, HBA 6, HBD 2, PSA 101.78, QED 0.76
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)C1c1ccc(OC(=O)CCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIKey: XRTLJGYINIGJQB-NWTXVDQXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 736.91, ALogP 6.54, HBA 8, HBD 4, PSA 151.26, QED 0.06
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)C1c1ccc(OC(=O)CCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIKey: LGELJXUVDVTWOW-NCJXOBBSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 708.85, ALogP 5.76, HBA 8, HBD 4, PSA 151.26, QED 0.08
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCC(=O)Nc3ccc(O)c4ccccc34)ccc2N1C
InChIKey: VKQVWYYBCQHEOK-JKFCTSDTSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 602.78, ALogP 5.74, HBA 6, HBD 5, PSA 131, QED 0.13
Compound (SMILES): COc1cc2ncnc(Oc3cccc(Cl)c3)c2cc1OC
InChIKey: XDUSWBSGDKRQAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck kinase autophosphorylation in Jurkat cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.74, ALogP 4.09, HBA 5, HBD 0, PSA 53.47, QED 0.73
Compound (SMILES): COc1cc2ncnc(Sc3cccc(Cl)c3)c2cc1OC
InChIKey: DLSREUWBAOWMKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck kinase autophosphorylation in Jurkat cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.81, ALogP 4.45, HBA 5, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): Nc1cc2nc(N)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: RFCMDTOLDNJWEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.17, ALogP 3.77, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2cc(N)ncc2cc1-c1ccccc1
InChIKey: KRTWNZSIDWGFLP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.41, ALogP 3.8, HBA 4, HBD 3, PSA 92.93, QED 0.66
Compound (SMILES): O=c1c(O)cccc(O)c1O
InChIKey: HQLHJCFATKAUSO-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta-oxygenase (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 154.12, ALogP 0.16, HBA 4, HBD 3, PSA 77.76, QED 0.5
Compound (SMILES): CCNC(=O)Nc1nc2cc(N)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: ANRWHDLTBMMQJD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.41, ALogP 3.04, HBA 6, HBD 3, PSA 111.39, QED 0.64
Compound (SMILES): CCCCCCCCC(=O)Oc1ccc(C2[C@@H](C(C)C)C(=O)N[C@@H]2CO)c2ccccc12
InChIKey: PDWIIPAKZFCLHW-NQXVELOOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 439.6, ALogP 5.34, HBA 4, HBD 2, PSA 75.63, QED 0.28
Compound (SMILES): CCNC(=O)Nc1nc2cc(N)ncc2cc1-c1ccccc1
InChIKey: GJXAKRCIKXUHFB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.36, ALogP 3.02, HBA 4, HBD 3, PSA 92.93, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NC(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: FEFTTWZZDJMATO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.5, ALogP 4.19, HBA 6, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): CCC(=O)NCCC1CCc2ccc(O)cc21
InChIKey: VSEXOFSASGWWMH-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 233.31, ALogP 2.34, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
InChIKey: CVXJAPZTZWLRBP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: MCZADMNBTWSHHB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.46, ALogP 3.82, HBA 6, HBD 3, PSA 111.39, QED 0.62
Compound (SMILES): CN(c1ccccc1)c1ncnc2ccc(Cl)cc12
InChIKey: ZZYIWOPJNXSJRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.74, ALogP 4.05, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): CNC1CCc2c(cccc2OC)C1
InChIKey: VBJJOYHRWXQNFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 191.27, ALogP 1.77, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(C2CCC2)[n+](C)c1-c1ccccc1.[I-]
InChIKey: HMWPPSXQUMXYTK-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 412.58, ALogP 5.08, HBA 4, HBD 0, PSA 47.25, QED 0.47
Compound (SMILES): Cc1ccc(N2CCN(C3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1
InChIKey: IPTMTFLQMURYAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.65
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: Cytosolic endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFI3
Assay: Inhibition of recombinant human C-MYC/DDK-tagged ENGase expressed in HEK293T cells using heat inactivated bovine ribonuclease B as substrate pretreated for 15 mins followed by substrate addition after 90 mins by SDS-PAGE analysis
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NC(=O)NC(C)(C)C)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: NKKGFYVJHBKKIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.6, ALogP 5.15, HBA 6, HBD 4, PSA 126.5, QED 0.39
Compound (SMILES): CCCCC(=O)NCCC1CCc2ccc(OC)cc21
InChIKey: YLXBLPAXARZDGS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 275.39, ALogP 3.42, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1nc(N(C)c2ccccc2)c2cc(OC)c(OC)cc2n1
InChIKey: HGYDHIOYJUARCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 3.42, HBA 6, HBD 0, PSA 56.71, QED 0.72
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccccc2)cc1
InChIKey: ITTYRYJIHNHJBL-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Tested for Oxidosqualene-lanosterol cyclase inhibition in rat
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.36, ALogP 3.68, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(O)Cc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIKey: FBISNVSDOYEYSC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 487.67, ALogP 5.98, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: QMVPQBFHUJZJCS-LVKSHERESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: QMVPQBFHUJZJCS-FEFYABCISA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: QMVPQBFHUJZJCS-NTKFZFFISA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C([O-])c1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2.[Na+]
InChIKey: FOJFFNXERATJEW-UHFFFAOYSA-M
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 473.64, ALogP 6.05, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CCCC(=O)NCC[C@H]1CCc2ccc(OC)cc21
InChIKey: XLQWMAYNSQHNTQ-CYBMUJFWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 261.36, ALogP 3.03, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCC(=O)NCC[C@@H]1CCc2ccc(OC)cc21
InChIKey: XLQWMAYNSQHNTQ-ZDUSSCGKSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 261.36, ALogP 3.03, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1cc2nc(Cl)nc(N(C)c3ccccc3)c2cc1OC
InChIKey: HMSJUFNKRZCJPT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.79, ALogP 4.07, HBA 5, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): CCCN(C)C1CCc2ccc(O)cc2C1
InChIKey: UKKJJXAEHLPZSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 219.33, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCN(C)C1CCc2ccc(O)cc2C1
InChIKey: MXGQNMMTNCYAQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 205.3, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4OC[C@@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: KVRDNNFTUULNAQ-GRMVFTJISA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 548.51, ALogP 0.54, HBA 11, HBD 8, PSA 200.74, QED 0.14
Compound (SMILES): COc1ccc2c(c1C)C(CCNC(=O)C(F)(F)F)CC2
InChIKey: SPUNLNONOUGYKY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 301.31, ALogP 3.1, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: ODGLCPNFDKDAJO-XFEDHCIASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 749.01, ALogP 5.15, HBA 8, HBD 6, PSA 163.34, QED 0.12
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: GPBCSCSVZSDRBO-SOAZDVDRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 805.12, ALogP 6.71, HBA 8, HBD 6, PSA 163.34, QED 0.08
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)COCCOCCOCCOCCOCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: KENTVSIRIQTOKG-XFEDHCIASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 829, ALogP 1.33, HBA 13, HBD 6, PSA 209.49, QED 0.09
Compound (SMILES): CCCC(=O)NCCC1CCc2ccc(OC)cc21
InChIKey: XLQWMAYNSQHNTQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 261.36, ALogP 3.03, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CN(C)C1CCc2ccc(O)cc2C1
InChIKey: YVQFTRVYMAREIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1
InChIKey: QBBBKUPDYAMFCA-ROUUACIJSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 583.55, ALogP 2.83, HBA 9, HBD 2, PSA 143.3, QED 0.41
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1
InChIKey: CVTSWAGYIBKKFO-IBGZPJMESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 597.58, ALogP 3.22, HBA 9, HBD 2, PSA 143.3, QED 0.4
Compound (SMILES): CCCCCCCCC
InChIKey: BKIMMITUMNQMOS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 128.26, ALogP 3.76, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)CC2
InChIKey: CNMSTYMECCGDFX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.28, ALogP 2.79, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc2c(c1)C(CCNC(=O)C(C)C)CC2
InChIKey: SOXXIXGGIULERY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 261.37, ALogP 2.89, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1cccc2c1CCC(N(C)C)C2
InChIKey: PBACHGGJZAASIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 205.3, ALogP 2.11, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-RFAQCYHYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1075.19
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: UBNWPQXLFRMMEI-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity against protein tyrosine phosphatase PTB1B
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.37, ALogP 3.62, HBA 7, HBD 2, PSA 119.09, QED 0.58
Compound (SMILES): CCCCNC1CCc2c(cccc2OC)C1
InChIKey: XGYRKKQYBLBZCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 233.35, ALogP 2.94, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc(OC)cc21
InChIKey: BURWKXUNJOXCGV-LBPRGKRZSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.34, ALogP 2.64, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)=CC2
InChIKey: ZSUVDVPCJKMWER-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 9.09 nM (pChEMBL 8.039999961853027)
Descriptors: MW 285.26, ALogP 2.7, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCC(=O)NCCC1=CCc2ccc(OC)cc21
InChIKey: WGGZZJZSCAOORQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 245.32, ALogP 2.55, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CN1c2ccccc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DLFBCHSYAZBTSS-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Synergistic activity towards retinoic acid receptor-beta
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(Cc2cccc(C(O)c3ccccc3)c2)CC1
InChIKey: LZRZZVVCEUJCBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.51, ALogP 4.4, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CCC(=O)N1C
InChIKey: XDOWUVXUVBBNIH-ZIAGYGMSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 229.32, ALogP 2.65, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCC(=O)NC/C=C1\CCc2ccc(OC)cc21
InChIKey: VQMLNKJTLJWZSE-XYOKQWHBSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 245.32, ALogP 2.55, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(NCCC1CCc2ccccc21)C(F)(F)F
InChIKey: BUDFTCWFIGEREI-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP 2.79, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)C(c1ccccc1)C2
InChIKey: LBYVRCORGULJGD-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 363.38, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccccc1N1CCN(Cc2cccc(C(O)C3CCCCC3)c2)CC1
InChIKey: SOUJESDETDCEAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.56, ALogP 4.93, HBA 3, HBD 1, PSA 26.71, QED 0.8
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2c(Cl)cccc2-c2nn[nH]n2)c1
InChIKey: OVQDHXZVUKADSJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.01, ALogP 5.5, HBA 7, HBD 1, PSA 90.1, QED 0.33
Compound (SMILES): CCC(=O)NC/C=C1/CCc2ccc(OC)cc21
InChIKey: VQMLNKJTLJWZSE-WQLSENKSSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 245.32, ALogP 2.55, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2c(Cl)cccc2C#N)c1
InChIKey: YSISIAXMMNHFBH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.98, ALogP 6.19, HBA 5, HBD 0, PSA 59.43, QED 0.32
Compound (SMILES): CN1C(=O)CCC2(C)C1=CCc1cc(Cl)ccc12
InChIKey: UZVKWKIMAVUXSA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 261.75, ALogP 3.29, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2Cc1cc(Cl)c(Cl)cc1C(=O)O
InChIKey: ARXVLQLBRUNRKP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 509.44, ALogP 6.23, HBA 5, HBD 1, PSA 71.25, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NQIPNEISCKYLGD-POFDKVPJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 943.14, ALogP -2.3, HBA 13, HBD 12, PSA 356.36, QED 0.04
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C(=O)O)c1
InChIKey: WHKFJUXFEKLJTL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.53, ALogP 5.36, HBA 5, HBD 1, PSA 72.94, QED 0.39
Compound (SMILES): Cc1ccccc1N1CCN(Cc2cccc(C(O)C(C)C)c2)CC1
InChIKey: PJOGOJLTFFSGPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.5, ALogP 4.01, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): CCC(C)(O)c1cccc(CN2CCN(c3ccccc3C)CC2)c1
InChIKey: WQPFBCPXUKGSFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.5, ALogP 3.93, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): O=C1CCC2=C(CCc3ccc(F)cc32)N1
InChIKey: QLMDBKUXHJJGIC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 217.24, ALogP 2.39, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)(C)S)C(C)(C)S
InChIKey: FKKHZZDLSPFFPR-IFBOTDGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]- CTOP as radioligand
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 689.9, ALogP 1.75, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)(C)S)C(C)(C)S
InChIKey: FKKHZZDLSPFFPR-AFRUZCBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]- CTOP as radioligand
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 689.9, ALogP 1.75, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2-c2nn[nH]n2)c1
InChIKey: AFOQZUNUKPCIHO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.54, ALogP 4.48, HBA 8, HBD 1, PSA 107.17, QED 0.39
Compound (SMILES): Cc1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: JYILCZLSWAOUEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.47, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CNC3=O)c2)CC1
InChIKey: NMUHNFGAJWPHNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.53, ALogP 2.85, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CC4(CCCC4)CC3=O)c2)CC1
InChIKey: LRZBNYMVRJJJKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.66, ALogP 5.01, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CC12CCC(=O)NC1=CCc1cc(Cl)ccc12
InChIKey: VAIZKBFWLGGIEL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 247.72, ALogP 2.95, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): C[C@]12CCC(=O)N[C@@H]1CCc1cc(Cl)ccc12
InChIKey: WSUXPPZGHUBBER-TZMCWYRMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 249.74, ALogP 2.82, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C2C1=O)C(N)=O
InChIKey: RXPYHERBFPILFA-MFWRFTSHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 995.21, ALogP -1.47, HBA 13, HBD 10, PSA 338.78, QED 0.04
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2NC(=O)OC)c1
InChIKey: OPHKJUHRBJWIFA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 467.57, ALogP 5.84, HBA 6, HBD 1, PSA 73.97, QED 0.34
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2cccc([N+](=O)[O-])c2C(=O)O)c1
InChIKey: WHYBIAYORHDUQP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.53, ALogP 5.27, HBA 7, HBD 1, PSA 116.08, QED 0.25
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2cc(Cl)c(Cl)cc2C(=O)O)c1
InChIKey: MZFOUPOKWGMMTP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.42, ALogP 6.67, HBA 5, HBD 1, PSA 72.94, QED 0.28
Compound (SMILES): CN1C2CCC1C(c1ccc(F)cc1)C2
InChIKey: BXGWCQDCHRVLAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43144
Assay: The compound was tested for the inhibition of binding of [3H]epibatidine to central nicotinic acetylcholine receptor (nAChR) in rat brain.
Measurement: Kd = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 205.28, ALogP 2.78, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc(OC)cc2C1
InChIKey: OKVMMISWCZKJGO-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 3351 nM (pChEMBL 5.46999979019165)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc(OC)cc2C1
InChIKey: OKVMMISWCZKJGO-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 5882 nM (pChEMBL 5.230000019073486)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCC(=O)NCC[C@H]1CCc2ccc(OC)cc21
InChIKey: BURWKXUNJOXCGV-GFCCVEGCSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 247.34, ALogP 2.64, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CN(c1ccccc1)c1[nH]cnc2ncnc1-2
InChIKey: OYJNWQXDNHJGEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 225.25, ALogP 2.07, HBA 4, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): Cc1cccc(N(C)c2[nH]cnc3nncc2-3)c1
InChIKey: LXQIFTDEAAOWDR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.28, ALogP 2.38, HBA 4, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CCCOc1ccc2c(c1)C(CCNC(=O)CC)CC2
InChIKey: GRJKFHHADKICLF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 275.39, ALogP 3.42, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOc1ccc2c(c1)C(CCNC(=O)CC)CC2
InChIKey: DLLIXCPIPVUEBH-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 261.36, ALogP 3.03, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(c2ccccc2)c2nnn[nH]2)cc1
InChIKey: PBIGCYDVMQOVKU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.57, ALogP 4.4, HBA 7, HBD 1, PSA 88.41, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC[C@]2(CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCN)C1=O)C(N)=O
InChIKey: ZYISADSNQUGMEQ-DKSOTBSCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 778.03, ALogP 2.3, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): CCC(=O)NCCC1CCc2ccc(OC)cc21
InChIKey: BURWKXUNJOXCGV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.34, ALogP 2.64, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc(O)cc2C1
InChIKey: NOXSTXNFXDOBON-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Oc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: VHWRWWJQWCDHLB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Synergistic activity towards retinoic acid receptor-alpha
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 425.53, ALogP 7.01, HBA 3, HBD 1, PSA 58.89, QED 0.38
Compound (SMILES): COc1ccc2c(c1)[C@H](CCNC(=O)C(F)(F)F)CC2
InChIKey: CNMSTYMECCGDFX-JTQLQIEISA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 287.28, ALogP 2.79, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCC(=O)NCCC1CCc2ccc(OC(C)C)cc21
InChIKey: JTLQDNIEALCJPO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 275.39, ALogP 3.42, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCOCn1c(Sc2cc(Cl)cc(Cl)c2)c(CC)c(=O)[nH]c1=S
InChIKey: ADCROGVPITZTOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.35, ALogP 4.92, HBA 5, HBD 1, PSA 47.02, QED 0.56
Compound (SMILES): COc1cc2cccc(OC)c(=O)c2c(OC)c1OC
InChIKey: ZEEDZJJOWWIIFH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.29, ALogP 2.23, HBA 5, HBD 0, PSA 53.99, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1/C=C1/Oc2c(ccc(O)c2O)C1=O
InChIKey: MJMQBWIHPUVCMX-KPKJPENVSA-N
Target: Chorismate synthase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A2Y6
Assay: Inhibitory concentration against Streptococcus pneumoniae chorismate synthase
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 298.25, ALogP 2.41, HBA 5, HBD 3, PSA 104.06, QED 0.58
Compound (SMILES): CCN(CC)C1CCc2c(cccc2OC)C1
InChIKey: YGHHMTVTTJJSQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 233.35, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: PFGCWQPTOKPRRK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Synergistic activity towards retinoic acid receptor-alpha
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.6, ALogP 7.37, HBA 3, HBD 1, PSA 49.66, QED 0.35
Compound (SMILES): Cc1noc2cc(OCCCNCC3CCc4ccc(O)cc4O3)ccc12.O=C(O)C(=O)O
InChIKey: JPGZYHXEJVSSKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 368.43, ALogP 3.59, HBA 6, HBD 2, PSA 76.75, QED 0.62
Compound (SMILES): CCC(CC)NCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: DFSITHGKNAXFBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 249.35, ALogP 2.86, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(C)CCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: AEIFXZHCJWNECR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 249.35, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.79