lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)c(-c2ccccc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: ZGQDYDMRFRTLDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.39, ALogP 3.82, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): Cn1c(CCNS(=O)(=O)c2ccc(F)cc2)ccc1/C(=C\CCCC(=O)O)c1cccnc1
InChIKey: PWJROBCGVCOUEB-HCDFXORVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.55, ALogP 3.77, HBA 5, HBD 2, PSA 101.29, QED 0.41
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)N2CCOCC2)N3C)cc1
InChIKey: SAGKYUWOOFCCBT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 23601 nM (pChEMBL 4.630000114440918)
Descriptors: MW 328.46, ALogP 2.42, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCN(CC)C(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: VWDKIWRYOHFUPV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 6222 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.47, ALogP 3.43, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(O)CCc1cc2c(nn1)-c1ccccc1C2=O
InChIKey: ZQIMENBTGRRMJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 254.25, ALogP 1.71, HBA 4, HBD 1, PSA 80.15, QED 0.77
Compound (SMILES): CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
InChIKey: CMHHMUWAYWTMGS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.42, ALogP 2.95, HBA 5, HBD 1, PSA 64.79, QED 0.41
Compound (SMILES): CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
InChIKey: HQFWVSGBVLEQGA-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 306.45, ALogP 3.72, HBA 4, HBD 1, PSA 55.56, QED 0.38
Compound (SMILES): CC(=N)NCCCC[C@@H](N)C(=O)O
InChIKey: ONYFNWIHJBLQKE-SSDOTTSWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): Cc1cccc(OC(=O)C2C(c3ccc(Cl)cc3)CC3CCC2N3C)c1
InChIKey: DCCIBUPSLSMHHL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 2744 nM (pChEMBL 5.559999942779541)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccc(I)cc1)C(c1ccc(Cl)cc1)C2
InChIKey: HHFCQDPEAJBFHI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 967.6 nM (pChEMBL 6.010000228881836)
Descriptors: MW 481.76, ALogP 5.12, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CC(C)(C)NCC2C)cc1
InChIKey: HAILLLUQXQOSOC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.6, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CC(C)NCC2(C)C)cc1
InChIKey: YLSDZONXUSTQQM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.6, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: IRVKXZUMTITJIC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 406.53, ALogP 3.51, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VGPQHQDBSBJSAG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 479.84, ALogP 5.46, HBA 3, HBD 2, PSA 51.37, QED 0.44
Compound (SMILES): O=C1NC(C(=O)O)CCCCCCC1CS
InChIKey: MWNHNWDDMZYRSH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.34, ALogP 1.46, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCNCc2coc(-c3cc4ccccc4o3)n2)CC1
InChIKey: JCBILKVEETVNCO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.52, ALogP 4.01, HBA 7, HBD 1, PSA 66.91, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QKYPFBUZQDJQHX-DQMJNTIXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 492, ALogP 5.38, HBA 6, HBD 1, PSA 85.08, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(CCl)cs1
InChIKey: NBUKMHXINQOFDI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 190.66, ALogP 1.84, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3[N+](=O)[O-])cc21
InChIKey: OHLLSBNOXCQCPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 303.28, ALogP 3.26, HBA 5, HBD 0, PSA 85.99, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCn3c(cc4ccccc43)C2=O)CC1
InChIKey: BUVJSGDYMDZIDN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 432.57, ALogP 3.71, HBA 5, HBD 0, PSA 40.95, QED 0.53
Compound (SMILES): O=P(O)(O)C(O)(C[n+]1cc[nH]c1)P(=O)(O)O
InChIKey: OVARJRDCUIDTGY-UHFFFAOYSA-O
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 273.1, ALogP -1.7, HBA 3, HBD 6, PSA 154.96, QED 0.28
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: BOXAYSWQFMJSDX-OEOAZWSVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 528.05, ALogP 5.42, HBA 5, HBD 1, PSA 91.75, QED 0.46
Compound (SMILES): CC1(C)NC(=O)N(C[C@@H]2CC[C@H](Sc3ccc(-c4ccc(Cl)cc4)cc3)[C@H]2C(=O)O)C1=O
InChIKey: DRINIAFHXKEERM-VDGAXYAQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 472.99, ALogP 4.91, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): O=C1CCCc2nnc(-c3ccccc3)cc21
InChIKey: ZVINFTUPZUDNAA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B from rat brain mitochondria
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 224.26, ALogP 2.66, HBA 3, HBD 0, PSA 42.85, QED 0.75
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Cl)cc3)cc21
InChIKey: JFJICFFERUCIOU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3Cl)cc21
InChIKey: RWYGXPUJCNREAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AXIUEWMOHLWPSR-MZBJOSPHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 520.05, ALogP 6.06, HBA 4, HBD 1, PSA 74.68, QED 0.37
Compound (SMILES): O=C1NC(O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: PLHXPQPLYRWYLK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 327.34, ALogP 3.69, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: HXQRIHGYIOARQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 288.31, ALogP 3.36, HBA 4, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: YRGWQUSTRJHRQE-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ovary (CHO) cells expressing the cloned human beta-1 receptor.
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 640.71, ALogP 6.44, HBA 8, HBD 3, PSA 113.44, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccccc3C(F)(F)F)cs2)cc1
InChIKey: LJHFZRFLGDYKHF-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21
InChIKey: KJRCGYXGPCNOKZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 276.27, ALogP 3.49, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(O)cc3)cc21
InChIKey: NPDCPMSDPKIAFG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.28, ALogP 3.06, HBA 4, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc([N+](=O)[O-])cc3)cc21
InChIKey: GCMBFNZCNIURJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 303.28, ALogP 3.26, HBA 5, HBD 0, PSA 85.99, QED 0.42
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: YVJNUKASPHWWHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B from rat brain mitochondria
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 303.28, ALogP 3.26, HBA 5, HBD 0, PSA 85.99, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)O
InChIKey: LMZKZNPWWIWFRK-XQOKKZIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 712.85, ALogP 0.12, HBA 9, HBD 9, PSA 249.28, QED 0.09
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ZHUJMSMQIPIPTF-IBURTVSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity against the Opioid receptor delta 1
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 569.66, ALogP 0.23, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4ccoc34)c2c1
InChIKey: WNRBGXHMJJCVAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 352.41, ALogP 4.65, HBA 3, HBD 2, PSA 50.19, QED 0.45
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cc(Cl)cc4[nH]cnc34)c2c1
InChIKey: WHXNJTORMHZUJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 386.86, ALogP 4.44, HBA 3, HBD 3, PSA 65.73, QED 0.39
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O
InChIKey: OGDLYBQGTPBSRO-ZISJZQMRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 714.82, ALogP -1.21, HBA 10, HBD 9, PSA 260.72, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ZZMBQSFEUXQYEQ-MYHRABSESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 698.82, ALogP -0.27, HBA 9, HBD 9, PSA 249.28, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: WJEFCEUSQYDJIF-XEAMQDCRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 700.79, ALogP -1.55, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(F)cc3F)cs2)cc1
InChIKey: XWAXZZKYNRSMJU-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 592.69, ALogP 5.82, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCCN2CCOCC2)c1
InChIKey: GJGXTGDTRQMKRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 643.82, ALogP 7, HBA 8, HBD 1, PSA 93.48, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(F)c3F)cs2)cc1
InChIKey: ZLVDGVNOJUFGPG-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 592.69, ALogP 5.82, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PUZQCAIXBLYSBU-ROFXEPAZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.5, ALogP 0.43, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3OCC4)c2c1
InChIKey: QNXOAZXGMPAAMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.43, ALogP 3.84, HBA 3, HBD 2, PSA 46.28, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PKSODCLCMBUCPW-LVNBQDLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21
InChIKey: ORLUBUYLVCUFDE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MWXMSVBJVUWPSB-JRZJBTRGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 406.53, ALogP 0.82, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NFHMVLYHHDKJEK-CJNGLKHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membranes
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 378.47, ALogP 0.05, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(C(F)(F)F)cc3)cc21
InChIKey: JOCNDLZDRNVPCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured in baboon liver.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.28, ALogP 4.37, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc(F)c(F)c(F)c3)cs2)cc1
InChIKey: YUXRZMJBOMYGHS-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 610.68, ALogP 5.96, HBA 7, HBD 3, PSA 104.21, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIKey: PXQITGQLJXJUBG-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-2 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2c(=O)nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QOOGIVWLICWQOB-HARLFGEKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 508, ALogP 4.45, HBA 7, HBD 1, PSA 93.67, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: SPHCUXPEUQITEV-HARLFGEKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 479.99, ALogP 5.09, HBA 6, HBD 1, PSA 76.6, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: HIYYLOFJQXHPRU-OPXMRZJTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.57, ALogP 4.6, HBA 7, HBD 1, PSA 108.87, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: UROHLDAMBMAOKL-DPSWKAHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.63, ALogP 5.34, HBA 8, HBD 1, PSA 97.97, QED 0.33
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nccs2)cc1
InChIKey: KZZHUKUOPGQIRQ-YSSFQJQWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 464.57, ALogP 4.19, HBA 8, HBD 1, PSA 97.97, QED 0.46
Compound (SMILES): CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: DAAIDRXNEKWJIQ-LQGLAIQGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 503.65, ALogP 5.45, HBA 7, HBD 1, PSA 85.08, QED 0.34
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IDKKXCKXGPPWMS-MZBJOSPHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 520.05, ALogP 5.57, HBA 6, HBD 1, PSA 85.08, QED 0.33
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CCNC(=O)c1ccsc1
InChIKey: AVUSYTRJVKZPGP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity of compound was determined against Opioid receptor mu 1 from native receptor in guinea pig
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 407.51, ALogP 4.36, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4[nH]cnc34)c2c1
InChIKey: IJEMOGZEWHHTQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 352.41, ALogP 3.78, HBA 3, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccncc2)cc1
InChIKey: LAXIFXUCVNKYRQ-TZYHBYERSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 458.54, ALogP 4.13, HBA 7, HBD 1, PSA 97.97, QED 0.46
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QKYPFBUZQDJQHX-NWVWQQAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 492, ALogP 5.38, HBA 6, HBD 1, PSA 85.08, QED 0.39
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)CSc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: NOCFVGZKPITVEY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.98, ALogP 4.42, HBA 7, HBD 2, PSA 97.11, QED 0.22
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1
InChIKey: KVQMUHHSWICEIH-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13674
Assay: Inhibition of human human recombinant CP4H1 expressed in Escherichia coli Origami B(DE3) pre-incubated for 2 mins followed by alpha-ketoglutarate addition using dansylGlyProProGlyOEt substrate in Tris-HCl buffer at pH 7.8 at 30 degC by HPLC method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 244.21, ALogP 1.54, HBA 4, HBD 2, PSA 100.38, QED 0.85
Compound (SMILES): c1ccc2c(CCCNCCOc3cccc4[nH]cnc34)c[nH]c2c1
InChIKey: KDBNOLRCLHHEBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 334.42, ALogP 3.65, HBA 3, HBD 3, PSA 65.73, QED 0.43
Compound (SMILES): Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
InChIKey: REHCIQBRDJQQIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.44, ALogP 4.37, HBA 3, HBD 2, PSA 46.28, QED 0.57
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
InChIKey: DUTGEQMBAUMVEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.42, ALogP 3.98, HBA 3, HBD 2, PSA 46.28, QED 0.62
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3CCCC4)c2c1
InChIKey: WEVQBZNODPTEIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.48, ALogP 4.79, HBA 2, HBD 2, PSA 37.05, QED 0.56
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccccc34)c1)OCCC2
InChIKey: ISBIUGFQLVFPNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.43, ALogP 3.84, HBA 3, HBD 2, PSA 46.28, QED 0.63
Compound (SMILES): Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCC2
InChIKey: NTASJIHWLYXQFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 372.42, ALogP 3.98, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2c(c1)OCCO2
InChIKey: ALJJNAMKZDVVQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 388.41, ALogP 3.82, HBA 4, HBD 2, PSA 55.51, QED 0.58
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3OCCO4)c2c1
InChIKey: KHNYULBQTPNFTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 370.42, ALogP 3.68, HBA 4, HBD 2, PSA 55.51, QED 0.59
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCC2
InChIKey: VRHDCZABKKGHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.39, ALogP 3.59, HBA 3, HBD 2, PSA 46.28, QED 0.63
Compound (SMILES): Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2occc2c1
InChIKey: XWCDDZAVVYXKCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.4, ALogP 4.79, HBA 3, HBD 2, PSA 50.19, QED 0.44
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4ncccc34)c2c1
InChIKey: FKQLIZKVHZDRRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 363.44, ALogP 4.46, HBA 3, HBD 2, PSA 49.94, QED 0.45
Compound (SMILES): COc1cc2[nH]cc(CCNC(C)=O)c2cc1OC
InChIKey: WRYUMPMURJHKNE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor expressed in COS-7 cells assessed as inhibition constant
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 262.31, ALogP 1.86, HBA 3, HBD 2, PSA 63.35, QED 0.86
Compound (SMILES): Fc1ccc2[nH]cc(CCNCCOc3cccc4c3OCCO4)c2c1
InChIKey: VDDABROBOWDPAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 356.4, ALogP 3.29, HBA 4, HBD 2, PSA 55.51, QED 0.64
Compound (SMILES): c1ccc2c(CCCCNCCOc3cccc4[nH]ccc34)c[nH]c2c1
InChIKey: UIXPCYZWBFDFKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 347.46, ALogP 4.64, HBA 2, HBD 3, PSA 52.84, QED 0.39
Compound (SMILES): Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: ZIZCWUNKNLIXMX-WEVVVXLNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CC1CN=C2C(N3CCNCC3)=NC=CN21.O=C(O)C/C=C\CC(=O)O
InChIKey: DDLRSDUTHPWRGU-BTJKTKAUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP as radioligand
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 363.42
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(CCc2ccccc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: WSIGESKMDUMSIL-LVFDAWRISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 823.04, ALogP 4.22, HBA 8, HBD 6, PSA 175.32, QED 0.06
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IYWLZQLIFMUDCK-MZBJOSPHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 552.05, ALogP 4.25, HBA 7, HBD 1, PSA 119.22, QED 0.35
Compound (SMILES): Brc1cnc(N2CCNCC2)c2nccn12
InChIKey: SOIWQJOBNCOQPP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP as radioligand
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 282.15, ALogP 0.9, HBA 5, HBD 1, PSA 45.46, QED 0.84
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: FSFVECJWHSGENK-MZBJOSPHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 535.59, ALogP 4.23, HBA 5, HBD 1, PSA 108.82, QED 0.43
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VWCCHJFFYCGXFL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AKWUAHDLDRSRDC-MZBJOSPHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 552.05, ALogP 4.74, HBA 5, HBD 1, PSA 108.82, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IFCFGMLOBSUCSN-NWVWQQAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 524, ALogP 4.07, HBA 7, HBD 1, PSA 119.22, QED 0.4
Compound (SMILES): O=C1N[C@H](C(=O)O)CSCCCCCCCC1CS
InChIKey: IEXLNMCXTFFDIL-DTIOYNMSSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Tested in vitro for the inhibition against neutral endopeptidase (NEP) from rat kidney
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 305.47, ALogP 2.19, HBA 4, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: FWGPCZGIMGDSOM-APTRMMRNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.65, ALogP 4.52, HBA 8, HBD 1, PSA 93.67, QED 0.36
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4[nH]ccc34)c2c1
InChIKey: PFSLDEREWKLRLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 351.43, ALogP 4.39, HBA 2, HBD 3, PSA 52.84, QED 0.41
Compound (SMILES): c1ccc2c(CCCNCCOc3cccc4[nH]ccc34)c[nH]c2c1
InChIKey: FJYSNFYXXFBCDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 333.44, ALogP 4.25, HBA 2, HBD 3, PSA 52.84, QED 0.42
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4nccnc34)c2c1
InChIKey: VWAVMVBNSJOHSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 364.42, ALogP 3.85, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1O
InChIKey: OMYMRCXOJJZYKE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.28, ALogP 1.56, HBA 3, HBD 3, PSA 74.35, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: GQVFUZHQNCWOMM-SSPYTLHUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 498.56, ALogP 3.67, HBA 8, HBD 1, PSA 117.46, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nc3n(c2=O)CCCCC3)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XJZZRJAENCZOAK-APTRMMRNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.05, ALogP 5.36, HBA 6, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2NNc3ccsc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IHWAKJKUYYZNCF-NDXORKPFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 500.05, ALogP 5.63, HBA 6, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): COc1ccccc1OCCNCCCCc1c[nH]c2ccccc12
InChIKey: SOVXXZPVUNBMAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 338.45, ALogP 4.17, HBA 3, HBD 2, PSA 46.28, QED 0.55
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: DZFFLJXATZFATL-MZBJOSPHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.6, ALogP 5.54, HBA 4, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccccc2)cc1
InChIKey: UVAFSUYDCCCUTO-HRNNMHKYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.61, ALogP 5.4, HBA 4, HBD 1, PSA 74.68, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1Sc1ccc(-c2ccccc2)cc1
InChIKey: CXRYZROMBCZZFO-IGKWTDBASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 457.55, ALogP 5.22, HBA 4, HBD 1, PSA 74.68, QED 0.51
Compound (SMILES): Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: ASSKKCTXCCCXLQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.36, ALogP 1.43, HBA 6, HBD 1, PSA 71.17, QED 0.87
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccccc2)cc1
InChIKey: BHBDAWJEKOCFGP-TUSQITKMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.58, ALogP 5.36, HBA 4, HBD 1, PSA 74.68, QED 0.47
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: ZJZQKHRYJFXZRK-YDALLXLXSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Beta-Trypsin inhibitory activity of compound was determined
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.47, ALogP 0.15, HBA 6, HBD 4, PSA 152.56, QED 0.21
Compound (SMILES): COc1ccccc1OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: ZYYXVOLNZWMYHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 342.41, ALogP 3.92, HBA 3, HBD 2, PSA 46.28, QED 0.58
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2NNc3[nH]cnc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JIIMVBXHLBKVOM-SNRMKQJTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 483.98, ALogP 4.29, HBA 6, HBD 4, PSA 110.35, QED 0.41
Compound (SMILES): C(=C/c1ccc2ccccc2n1)\c1ccccc1
InChIKey: RLGKSXCGHMXELQ-ZRDIBKRKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.3, ALogP 4.41, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): COS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: OUGACINGODRTQH-IODNYQNNSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Beta-Trypsin inhibitory activity of compound was determined
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.59, ALogP 0.37, HBA 8, HBD 3, PSA 170.07, QED 0.19
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2c[nH]nn2)cc1
InChIKey: CJLBNTMKOCAXSY-GKCIPKSASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP3)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 448.51, ALogP 2.85, HBA 8, HBD 2, PSA 126.65, QED 0.46
Compound (SMILES): COc1ccc(F)cc1OCCNCCc1c[nH]c2ccccc12
InChIKey: PDGNKMACWXAEOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 328.39, ALogP 3.53, HBA 3, HBD 2, PSA 46.28, QED 0.62
Compound (SMILES): CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: RKZSNTNMEFVBDT-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 203.25, ALogP 0.47, HBA 3, HBD 2, PSA 49.82, QED 0.71
Compound (SMILES): COc1ccc(OC(=O)C2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1
InChIKey: UHKQIPANFISESU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 19689 nM (pChEMBL 4.710000038146973)
Descriptors: MW 385.89, ALogP 4.52, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): c1cnc2c(OCCNCCCc3c[nH]c4ccccc34)cccc2c1
InChIKey: IRZUEVZANGAMPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.45, ALogP 4.32, HBA 3, HBD 2, PSA 49.94, QED 0.47