lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.Cl
InChIKey: JMHYCBFEEFHTMK-IIUXMCBISA-N
Target: A-type voltage-gated potassium channel KCND2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZV8
Assay: Inhibition of human KV4.2 expressed in HEK cells by patch clamp method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.47, ALogP 2.64, HBA 5, HBD 1, PSA 51.16, QED 0.82
Compound (SMILES): C[C@@H](Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-SSDOTTSWSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B-adrenoceptor expressed in HEK293 cell membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CCC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: ZMKGDQSIRSGUDJ-VSROPUKISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: In vitro binding affinity against cyclophilin A by rotamase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1216.66
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) expressed in human HepG2 cells assessed as induction of CYP3A4 transactivation after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
InChIKey: ANMATWQYLIFGOK-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.37, ALogP 2.53, HBA 6, HBD 2, PSA 114.71, QED 0.64
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.[Na+]
InChIKey: ZAIFANJZUGNYCK-UHFFFAOYSA-M
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): Cl.O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: PPHCXMVJHQJEAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 369.51, ALogP 1.93, HBA 5, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc2c(S(=O)(=O)[O-])c(C(C)(C)C)ccc2c1.[Na+]
InChIKey: XYEXKDCAGSHWSD-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.45, ALogP 4.68, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1.Cl
InChIKey: YJXUXANREVNZLH-PFEQFJNWSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 954.66 nM (pChEMBL 6.019999980926514)
Descriptors: MW 303.83, ALogP 4.63, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CCOC(=O)N1CSC[C@H]1C(=O)O
InChIKey: XBJWOGLKABXFJE-YFKPBYRVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.24, ALogP 0.6, HBA 4, HBD 1, PSA 66.84, QED 0.71
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1
InChIKey: VTLCNEGVSVJLDN-MLGOLLRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.46, ALogP 1.85, HBA 10, HBD 2, PSA 134.49, QED 0.39
Compound (SMILES): CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-]
InChIKey: CEJGGHKJHDHLAZ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.47, ALogP 3.85, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O
InChIKey: BHJIBOFHEFDSAU-LBPRGKRZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by whole-cell patch clamp assay
Measurement: IC50 = 35240 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIKey: MFFBXYNKZHTCEY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor (unknown origin)
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 478.53, ALogP 3.12, HBA 7, HBD 1, PSA 114.62, QED 0.37
Compound (SMILES): C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: WWYNJERNGUHSAO-CULCCENASA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
InChIKey: MNJNPLVXBISNSX-WDNDVIMCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.21, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIKey: RTCIKUMODPANKX-JBUOLDKXSA-M
Target: Peptidoglycan D,D-transpeptidase MrdA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AD65
Assay: Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged PBP2 (57 to 615 residues) expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by bocillin-FL addition by RT-fluorescence anisotropy method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: OBMJQRLIQQTJLR-USGQOSEYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 750.76, ALogP 0.39, HBA 15, HBD 7, PSA 267.84, QED 0.04
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: NPFDWHQSDBWQLH-QZTJIDSGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.49, ALogP 4.31, HBA 5, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1
InChIKey: SQSZANZGUXWJEA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.95, ALogP 4.03, HBA 7, HBD 2, PSA 83.37, QED 0.44
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21
InChIKey: DJXRIQMCROIRCZ-XOEOCAAJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.54, ALogP 2.77, HBA 6, HBD 3, PSA 96.25, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Uptake Assay: A cDNA clone expressing human SGLT1/SGLT2 was bought from GenerScript. Having the sequence information, it was built into pcDNA5 carrier by using traditional molecular biology methods, and then the expression plasmids were transfected into Flp-in CHO cells by using Lipofetamin 200 liposomal transfection method. The transfected cells were screened for hygromycin resistance, and the single-cell clone was screened out through the process of gradient dilution. Having obtained the single-cell clone, the uptake assay of 14C-AMG in FLP-in CHO cells stably expressing SGLT1/SGLT2 was evaluated.Cells were seeded at a density of 3x104 cells per well, uptake assay was carried out after adherent cells were cultured overnight. At least 12 hours later of culture, cells were washed once by 150 microliters per well of the absorption solution KRH-NMG (120 mM NMG, 4.7 mM KCl, 1.2 mM MgCl2, 2.2 mM CaCl2, 10 mM HEPES, pH 7.4 with HCl). To every well that was cleaned with buffer KRH-Na+ and KRH-NMG.
Measurement: IC50 = 3235 nM (pChEMBL 5.489999771118164)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 1540.3 nM (pChEMBL 5.809999942779541)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIKey: WXXSNCNJFUAIDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.42, ALogP 2.44, HBA 9, HBD 2, PSA 138.07, QED 0.51
Compound (SMILES): O=C(O)CCc1cccc(CC(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)c1
InChIKey: UWETWGXCCNYAAH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 383.84, ALogP 3.93, HBA 3, HBD 3, PSA 95.08, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@]2(CCc3ccccc3C2)NC(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LWXMEDXFGOLDEE-QHEYDSEMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Compound was evaluated for its dissociation constant (Kd) to rat kidney Vasopressin V2 receptor
Measurement: Kd = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1019.22
Compound (SMILES): CC(C)c1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIKey: WERGMMBKKDZACS-UHFFFAOYSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 439.53, ALogP 4.93, HBA 4, HBD 3, PSA 82.69, QED 0.42
Compound (SMILES): CCO/N=C(/c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: OJDSOSFISMWFJO-ROMGYVFFSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.53, ALogP 5.83, HBA 3, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): CO/N=C(/c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAQPJCDULHJGLW-DAFNUICNSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 5.44, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): Cc1cc2c(cc1/C(=N\OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: IRYDQALSBKMVMT-NFFVHWSESA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: TZHPMUDTJGJDTC-WJDWOHSUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 435.31, ALogP 4.83, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JNXWCKKGQXTJBZ-HIWFPBRVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was tested for the displacement of [125I]-PYY(3-36) (SK-N-BE2) from Neuropeptide Y receptor type 2 in the membranes prepared from cells
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 2685.24
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]24CC[C@@]3(C[C@@H]2C(C)(C)C(C)(C)O4)C1C5
InChIKey: FTOZVQKYOSPMCR-JWZBYVFRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor in guinea pig brain membranes using [3H]- CI-DPDPE as radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 395.54, ALogP 4.03, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH]n1
InChIKey: OOGNGOKKKSYZQA-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 487.57, ALogP 3.75, HBA 7, HBD 4, PSA 140.29, QED 0.43
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: AFCASZXVWNVMJE-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 487.57, ALogP 3.31, HBA 7, HBD 4, PSA 140.29, QED 0.42
Compound (SMILES): Cc1cc(OCc2ccccc2)cc(C)c1C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HHZRNSOFHQWYGW-QDPGVEIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibitory concentration was evaluated against delta opioid receptor by the displacement of tritiated DSLET from rat brain membranes
Measurement: IC50 = 1799 nM (pChEMBL 5.75)
Descriptors: MW 487.64, ALogP 4.01, HBA 4, HBD 3, PSA 93.45, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: RLTVABFSHCDJNN-GCJKJVERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 411.55, ALogP 2.47, HBA 4, HBD 3, PSA 95.66, QED 0.55
Compound (SMILES): CCC(C)(C)NC[C@H](O)CON=C1c2ccccc2-c2ccccc21
InChIKey: FZNZRIKPDLTUEG-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 338.45, ALogP 3.58, HBA 4, HBD 2, PSA 53.85, QED 0.65
Compound (SMILES): CC(C)C[C@H](S)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: YBIZKEFULFLDEE-QEJZJMRPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Converting Enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): CN(C)[C@@H]1C([O-])C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2]
InChIKey: UTHAOMHGSYEUBJ-YLQCATHYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 462.46, ALogP -2.08, HBA 10, HBD 7, PSA 201.85, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@]2(CCc3ccccc3C2)NC(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LWXMEDXFGOLDEE-CBTNKBIDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Compound was evaluated for its dissociation constant (Kd) to rat kidney Vasopressin V2 receptor
Measurement: Kd = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1019.22
Compound (SMILES): N[C@H]1C[C@H](c2c[nH]c3ccc(CC4COC(=O)N4)cc32)C1
InChIKey: ITXICYVPEAFHQO-FQVSMOOPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 285.35, ALogP 2.02, HBA 3, HBD 3, PSA 80.14, QED 0.81
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CC4COC(=O)N4)cc32)C1
InChIKey: JLDUTSKKXXJGGG-AGPCZUQZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.4, ALogP 2.63, HBA 3, HBD 2, PSA 57.36, QED 0.91
Compound (SMILES): c1ccc(N2CCN(C3CCC(Nc4ncccn4)CC3)CC2)cc1
InChIKey: WEVXDKFRXWZSDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.47, ALogP 3.02, HBA 5, HBD 1, PSA 44.29, QED 0.93
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]24CC[C@@]3(C[C@H]2C(C)(C)C(C)(C)O4)C1C5
InChIKey: FTOZVQKYOSPMCR-KHYIZFIASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor in guinea pig brain membranes using [3H]- CI-DPDPE as radioligand
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 395.54, ALogP 4.03, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): Cc1cc(OCc2ccccc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HHZRNSOFHQWYGW-LXFBAYGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 487.64, ALogP 4.01, HBA 4, HBD 3, PSA 93.45, QED 0.34
Compound (SMILES): CC(C)C[C@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: YBIZKEFULFLDEE-CFVMTHIKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Converting Enzyme activity using 50 micro M N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1
InChIKey: HYBZWVLPALMACV-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.52, ALogP 5.15, HBA 6, HBD 0, PSA 72.12, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RJRBRCCJETZJLT-FDYNHNOGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for cloned Y2 receptor using [125I]PYY as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 2352.78
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
InChIKey: DKPTUMKZXQOJCX-DYXJTDGYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 438.58, ALogP 4.84, HBA 4, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): CCCCN1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccncc3)N2C1=O
InChIKey: MCKYWXAYWISPGY-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine aorta PDE3 (phosphodiesterase 3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 3.64, HBA 3, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): COC1(C[S@@+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against Tachykinin receptor 2 of human expressed in chinese hamster ovary cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1cccc3ncccc13)CC2
InChIKey: HOVMHIRTZYQSKM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.81, ALogP 4.79, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl
InChIKey: GGWBHVILAJZWKJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.41, ALogP 1.46, HBA 7, HBD 2, PSA 83.58, QED 0.38
Compound (SMILES): CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: FJZZPCZKBUKGGU-AUSIDOKSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.55, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.55
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChIKey: FIQOFIRCTOWDOW-BJLQDIEVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.62, ALogP 2.97, HBA 7, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2
InChIKey: NPTIPEQJIDTVKR-STQMWFEESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human 5-HT2C receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 228.34, ALogP 2.49, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1
InChIKey: PNDKCRDVVKJPKG-WHERJAGFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 assessed as inhibition of CCL3 binding
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 696.96, ALogP 8.74, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VWVKUNOPTJGDOB-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 386.44, ALogP 1, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O
InChIKey: OTSOOHRUMBRSHZ-UHFFFAOYSA-N
Target: Pup--protein ligase (SINGLE PROTEIN), Corynebacterium glutamicum
UniProt: Q8NQE1
Assay: Activation of Corynebacterium glutamicum PafA expressed in Escherichia coli BL-21(DE3) assessed as pup-ylation using Mtb KasA substrate by SDS-PAGE analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.4, ALogP 1.34, HBA 6, HBD 0, PSA 77.96, QED 0.5
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
InChIKey: NWPJLRSCSQHPJV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.64, ALogP 4.12, HBA 4, HBD 1, PSA 52.81, QED 0.73
Compound (SMILES): CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
InChIKey: ALELTFCQZDXAMQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: CUWODFFVMXJOKD-UVLQAERKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1239.45
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)N1CCCCC1
InChIKey: JGTJANXYSNVLMQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 318.46, ALogP 3.1, HBA 4, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): C#CCO[C@H]1CN2CCC1CC2
InChIKey: XVFJONKUSLSKSW-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 165.24, ALogP 0.73, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC(N)CCCC(C)(C)O
InChIKey: LREQLEBVOXIEOM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.25, ALogP 1.27, HBA 2, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JMUHBNWAORSSBD-WKYWBUFDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1237.52
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 5784.7 nM (pChEMBL 5.239999771118164)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
InChIKey: VBHQKCBVWWUUKN-KZNAEPCWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.47, ALogP 2.64, HBA 5, HBD 1, PSA 51.16, QED 0.82
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-SVXLQISOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1120.36
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-VFWSZBFSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)[O-])CC(=O)[O-].[Zn+2]
InChIKey: KBSZYPKNRKXZFK-WUTWFRQFSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
Compound (SMILES): Cc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C\[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: UHKYOMOXQPXMQY-HTQPURHSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.45, ALogP 4.94, HBA 4, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: LVACOVVOTCZAIW-KQFVITFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation at 50 uM
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BCXQZFAVVLDMBN-WCZDJTHUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1120.36
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CC(=O)O)Cc1ccccc1.O
InChIKey: WEDXJCHKZFQJIC-PVYCQFCTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): Cc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: UHKYOMOXQPXMQY-LKWCPCFXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.45, ALogP 4.94, HBA 4, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C)n1
InChIKey: ANOPSFFNQJWFSF-NXVGNOFTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.38, ALogP 3.58, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CCOC1N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC(=O)C1(C)Br
InChIKey: BMLVQJNITGJOAB-IDPSTWFOSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Competitive inhibition against rat cytoplasmic Thymidine kinase
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 367.2, ALogP -0.48, HBA 6, HBD 3, PSA 108.33, QED 0.58
Compound (SMILES): CC/C=C\C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: XSRXVSSLMORSDB-WLFSLNMXSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 22529 nM (pChEMBL 4.650000095367432)
Descriptors: MW 215.25, ALogP 0.85, HBA 3, HBD 3, PSA 100.62, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNCC2CCN(Cc3ccccc3)C2)co1
InChIKey: HKAWCIGAEVMZGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 456.38, ALogP 4.72, HBA 5, HBD 1, PSA 50.53, QED 0.53
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)C2)co1
InChIKey: NPLOIWFMUHLKNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 442.36, ALogP 4.48, HBA 5, HBD 1, PSA 50.53, QED 0.59
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNCCC2CCN(Cc3ccccc3)C2)co1
InChIKey: PUTIADDALKYHRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 470.41, ALogP 5.11, HBA 5, HBD 1, PSA 50.53, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNCC2CCN(Cc3ccccc3)C2)cs1
InChIKey: FYSSSSIVDTYBFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2L stably expressed in CHO cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.45, ALogP 5.19, HBA 5, HBD 1, PSA 37.39, QED 0.49
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)C[C@H]1Cc1[nH]c3ccccc3c12
InChIKey: WMJAKEDTFIYKBZ-QVKFZJNVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 318.42, ALogP 3.81, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C[C@@H]1C[C@@]3(c2cccc(O)c2)CCN1C
InChIKey: OLISSJIVMPYVMP-IVZQSRNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SVBPBHIXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human recombinant Estrogen receptor beta was determined
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]12
InChIKey: WOSUREDDZAHDRQ-PHPBVZTRSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Measure of Agonist Potency at human P2Y purinoceptor 1 (hP2Y1) stably expressed in 131N1 astrocytoma cell
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 517.22, ALogP -0.97, HBA 13, HBD 7, PSA 269.9, QED 0.21
Compound (SMILES): CC(=C/C(=O)O)/C=C/C1CC1(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: HMDVFKHLXNHBGR-YCBPJFTGSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoic acid receptor alpha using transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CC(=C/C(=O)O)/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: BOOOLEGQBVUTKC-VGPMEXOWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoic acid receptor alpha using transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COc1ccc([S@@+]([O-])c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: BFELQLHLUNQIHL-KHTLXAHUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 437.61, ALogP 4.38, HBA 5, HBD 0, PSA 62.56, QED 0.63
Compound (SMILES): N#Cc1ccc(N[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIKey: TXIRVBRTFDDHFR-BNUOYOMZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 367.5, ALogP 4.92, HBA 3, HBD 2, PSA 47.85, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(C3CCCCC3)C(=O)C[C@@H]12
InChIKey: PSRVOMNSTGJQHT-DSITVLBTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.69, ALogP 4.24, HBA 5, HBD 3, PSA 123.84, QED 0.5
Compound (SMILES): CN(C)c1cccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)c1
InChIKey: CQERODVQPASAAN-GMQQYTKMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 4.18, HBA 6, HBD 3, PSA 127.08, QED 0.38