lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AUFUWRKPQLGTGF-FMKGYKFTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.31, ALogP -1.14, HBA 10, HBD 1, PSA 142.99, QED 0.5
Compound (SMILES): COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.Cl
InChIKey: JMHYCBFEEFHTMK-IIUXMCBISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human alpha2C-adrenoceptor expressed in HEK293 cell membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
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: Interleukin-2 (SINGLE PROTEIN), Mus musculus
UniProt: P04351
Assay: The compound was evaluated in vitro for the immunosuppressive activity in interleukin-2 by interleukin-2 reporter gene assay (IL2-RGA)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1216.66
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 9800.1 nM (pChEMBL 5.010000228881836)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay 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: 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 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 using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at recombinant human 5-HT1A expressed in CHO-K1 cells by pathhunter beta-arrestin assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: PDSP Secondary Binding target: ADRA2C - 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 = 1581.25 nM (pChEMBL 5.800000190734863)
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: 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 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: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 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: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 306.47, ALogP 3.85, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIKey: MFFBXYNKZHTCEY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.21, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.78
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: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX1 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125]I-cyanopindolol from human recombinant beta2 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: Inhibition of SGLT1 (unknown origin)
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
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: 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 = 4900 nM (pChEMBL 5.309999942779541)
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: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 422.42, ALogP 2.44, HBA 9, HBD 2, PSA 138.07, QED 0.51
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-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
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-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
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-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma 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): 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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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-QDPGVEIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibitory concentration was evaluated against kappa opioid receptor by displacement of tritiated U-69593 from rat brain membranes
Measurement: IC50 = 17470 nM (pChEMBL 4.760000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 411.55, ALogP 2.47, HBA 4, HBD 3, PSA 95.66, QED 0.55
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: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.46, ALogP -2.08, HBA 10, HBD 7, PSA 201.85, QED 0.24
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 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): Cc1cc(OCc2ccccc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: HHZRNSOFHQWYGW-LXFBAYGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory concentration was evaluated against mu opioid receptor by the displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 487.64, ALogP 4.01, HBA 4, HBD 3, PSA 93.45, QED 0.34
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 OX1 receptor
Measurement: Kd = 5.129 nM (pChEMBL 8.289999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for cloned Y4 receptor using [125I]PP as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
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: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding activity against human 5-hydroxytryptamine 1B receptor
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.58, ALogP 4.84, HBA 4, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): COC1(C[S@@+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-GDLZYMKVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Tested for inhibition of binding of [3H]senktide to Tachykinin receptor 3 in guinea pig cerebral cortex membranes
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
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: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
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: 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 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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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: 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 476.62, ALogP 2.97, HBA 7, HBD 2, PSA 95.94, QED 0.51
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), Mus musculus
UniProt: P51682
Assay: Displacement of [125I]-RANTES from CCR5 in mouse NIH/3T3 cells after 1 hr
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
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 SGLT2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
InChIKey: NWPJLRSCSQHPJV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4390.4 nM (pChEMBL 5.360000133514404)
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: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 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: 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 1239.45
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)N1CCCCC1
InChIKey: JGTJANXYSNVLMQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 2696 nM (pChEMBL 5.570000171661377)
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: 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 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: 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 = 4348.2 nM (pChEMBL 5.360000133514404)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 4900.8 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1237.52
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-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 = 730 nM (pChEMBL 6.139999866485596)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity at human Somatostatin receptor type 4 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1120.36
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
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 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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1120.36
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 mitochondrial thymidine kinase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.2, ALogP -0.48, HBA 6, HBD 3, PSA 108.33, QED 0.58
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 D2 short form expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 D2 short form expressed in CHO cells
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
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 D2 short form expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
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 D2 short form expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity for Opioid receptor mu 1 as inhibitory activity towards electrically stimulated guinea pig ileum
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- U69,593 binding to Guinea pig Opioid receptor kappa 1
Measurement: IC50 = 1162 nM (pChEMBL 5.929999828338623)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity for Estrogen receptor alpha in HEK 293 cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Measure of Agonist Potency at human P2Y purinoceptor 2 (hP2Y2) stably expressed in 131N1 astrocytoma cell
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]RA as a radioligand in baculovirus expressed receptor
Measurement: Kd > 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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]RA as a radioligand in baculovirus expressed receptor
Measurement: Kd > 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 180 nM (pChEMBL 6.75)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 367.5, ALogP 4.92, HBA 3, HBD 2, PSA 47.85, QED 0.67
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1.Cl
InChIKey: BKZHSJNLPPAJKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to adenosine A2A receptor (unknown origin)
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.32, ALogP 3.72, HBA 5, HBD 2, PSA 92.94, QED 0.59
Compound (SMILES): C/C=C(/C=C/C=C/C=C(C)\C=C1/CCCC(CC)=C1C(C)C)C(=O)O
InChIKey: KRRKCGFSBZNROB-YRHBRCDZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for human Retinoid X receptor RXR alpha
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 340.51, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.42
Compound (SMILES): C[C@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-MWTRTKDXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Tested for binding affinity against recombinant human Alpha-1D adrenergic receptor using [125I]-HEAT in competition binding assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cc1c(C(=O)N[C@H](C)CO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GERDYTNXUBOSJO-LLVKDONJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at cannabinoid receptor 2 in a competition assay with [3H]CP-55940 as radioligand
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 438.74, ALogP 4.92, HBA 4, HBD 2, PSA 67.15, QED 0.59
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OS(=O)(=O)C(F)(F)F)c3CC[C@@H]21
InChIKey: JNAGEIMWCSOQKU-OCCSQVGLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 361.39, ALogP 3.21, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): Cl.Cl.OCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: DXUBHXOFLIXZOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@H](N)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: UIAOKSZMJZKWSO-QMMMGPOBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.77, ALogP 2.48, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): CCCN(C(C)C)[C@@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: UEAKCKJAKUFIQP-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A measured by ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@@H]1C[C@H](F)[C@H](n3cnc4c(N)ncnc43)O1)OC2
InChIKey: FYTFCQRUFXWTCM-JWZWCXEXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibitory activity towards mouse butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.35, ALogP 3.08, HBA 10, HBD 1, PSA 123.61, QED 0.62
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C[C@@H]2CC3CCC2C3)CC1
InChIKey: LJPUZFQIXKYVEE-HTWSVDAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 324.47, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COC(=O)[C@H]1C2CCC(C2)C[C@@H]1c1ccc2ccccc2c1
InChIKey: MMQIRPMTFUSCNV-NZFXJPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 294.39, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C2CCC(C2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-XJFAFDKQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CN1CCN(Cc2ccc3scc(CCN)c3c2)S1(=O)=O
InChIKey: QDTMSLOIVPCLDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.46, ALogP 1.39, HBA 4, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)C[C@H]2CCCN3CCCCC23)c2ccccc21
InChIKey: HCDKOXNCGOEUPF-VTBWFHPJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M3 receptor in submaxillary salivary glands of rats.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 390.49, ALogP 3.97, HBA 4, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): C[C@H](C1=C(O)[C@@](CCc2ccccc2)(C(=O)NCc2ccc(C(C)(C)C)cc2)OC1=O)c1ccccc1
InChIKey: PCMRLOMMAYYDQP-ICACTRECSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibition of Protease after resynthesis and purification
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 497.64, ALogP 6.14, HBA 4, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMQBJNPBIUOLQP-QEHFTRCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 453.63, ALogP 3.41, HBA 5, HBD 4, PSA 98.82, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1CN(CCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: BGZDNABQVVRBEL-WOJBJXKFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 357.88, ALogP 4.16, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)[C@@H]1C2
InChIKey: YVMTWTZIAIUURI-BCTWRDQXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 1989 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@@H]1C2
InChIKey: SSPWSCFMVXPMNL-JELPXYNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): COc1cccc([C@]23CCN(C)[C@H](CC(=O)C2)C3)c1
InChIKey: RMXPANLFBPCCIX-CJNGLKHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 504.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(C[C@@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: XJXBTXINGWHTHD-VSYOVCOZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease (MMP-9)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.5, ALogP 0.68, HBA 5, HBD 5, PSA 141.75, QED 0.33
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: CLVUFWXGNIFGNC-BNWJMWRWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZJF9
Assay: Inhibitory activity against alpha-galactosidase from rat epididymis.
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1
InChIKey: FTWWLMPVXHMPNP-GFCCVEGCSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COC(=O)[C@H]1C2[C@@H](O)C[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: FKFWKGGBTFGKFN-WDFJATGCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to dopamine transporter of rat striatal membranes.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCCOC1
InChIKey: JJSAEDOMTCNEQL-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.88, ALogP 2.47, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KEDRBXUCOAMDMD-ZKLARUINSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 2004.29
Compound (SMILES): CC[C@H]1CN2C(=O)N(C)c3nc(/C=C/c4ccccc4)n(C)c3C2=N1
InChIKey: RBANSYCEZHILKL-VNDWYCCKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand
Measurement: Ki = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 335.41, ALogP 3, HBA 4, HBD 0, PSA 53.73, QED 0.87
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C(O)O1
InChIKey: NZPXPXAGXYTROM-SETSBSEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)=C(O)O1
InChIKey: NBPXCYKNOJWAMV-SUYBVONHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 559.69, ALogP 6.18, HBA 7, HBD 2, PSA 129.38, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1/C=C\CN(C)C
InChIKey: AAFLHUGZAQQWED-PLNGDYQASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in C6-glial transfected cell type using [3H]5-CT as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.48, ALogP 4.58, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CN1CCN([C@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal homogenate
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79