lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.56, ALogP 3.13, HBA 6, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: IKWFQXGEZRZQLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.28, ALogP 4.37, HBA 6, HBD 1, PSA 123.58, QED 0.6
Compound (SMILES): c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1
InChIKey: VHOZFHYPZOTVKS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)nc1
InChIKey: ABAOWFCFAADMKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Fc1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: RBNFIIOAQFISLC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.37, ALogP 3.78, HBA 1, HBD 2, PSA 27.82, QED 0.76
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
InChIKey: DQYGXRQUFSRDCH-UQIIZPHYSA-M
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8SPZ1
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from monkey GnRH receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 631.6, ALogP 5.54, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChIKey: HDWIHXWEUNVBIY-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.42, ALogP 1.63, HBA 5, HBD 3, PSA 118.36, QED 0.7
Compound (SMILES): Cn1ccc2cc(C3(Cc4ccccc4)CCNC3)ccc21
InChIKey: OSXVIZKTSFAUPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 290.41, ALogP 3.65, HBA 2, HBD 1, PSA 16.96, QED 0.78
Compound (SMILES): N#Cc1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: OSAULANLOUKVQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.39, ALogP 3.51, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): NC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: CRTQNTKRJCYBET-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 2.74, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): N#CC(C#N)=C(Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: RRLHIEVDUMVEBI-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 479.97, ALogP 3.09, HBA 6, HBD 3, PSA 128.05, QED 0.55
Compound (SMILES): CCCCOC(=O)c1ccc(O)cc1
InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.23, ALogP 2.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CNC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: WQZFFUKLKSSLDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): CCCCC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: FIIZGBLPZZYXCS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 242.37, ALogP 3.59, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn[nH]1
InChIKey: JVOYAZCLPXVADL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 258.33, ALogP 2.58, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
InChIKey: BMZRVOVNUMQTIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 1, PSA 81.2, QED 0.66
Compound (SMILES): Clc1cc2c(cc1Cl)C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: JHLGZRSIUIFADK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Inhibition of human SK1 channel by inside-out patch clamp technique
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 332.23, ALogP 5.36, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): O=C1CCc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: TVVPAZUMRVMIFM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.32, ALogP 3.79, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCN(CCc4ccccc4)[C@@H](CC[C@H]1O2)C3
InChIKey: NEVNFUOTQDJGBE-WTOYTKOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells coexpressing human recombinant KOP after 2 hrs by liquid scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1cccc2c1O[C@@H]1CC[C@H]3C[C@@]21CCN3CCc1ccccc1
InChIKey: QGADLXMTFNOCAX-WEYGHZABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells coexpressing human recombinant KOP after 2 hrs by liquid scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F
InChIKey: CJTLKLBSIFQKNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): CCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: VRASPPLZZRUGFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.53, ALogP 3.7, HBA 6, HBD 2, PSA 134.11, QED 0.4
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: UPBLLWLBMPEKKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 466.5, ALogP 3.31, HBA 6, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl
InChIKey: HORQTONVLZMNKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5-HT1A receptor expressed in CHOK1 cells assessed as reduction in serotonin-induced increase in intracellular Ca2+ levels by aequorin based radiometric and luminescence plate counting method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccc2)N1
InChIKey: PXFUWAWMHRRZOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.47, ALogP 4.71, HBA 4, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1
InChIKey: KZYAHEIPPAPADQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.34, ALogP 5.55, HBA 5, HBD 3, PSA 95.06, QED 0.31
Compound (SMILES): NC(=O)c1ccc(Cl)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: NFGYCDMEQBZTMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: OGWLBFFDIVAFSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 421.52, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): Cc1ccc2c(OCC(C)N3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: NTBBSTMZDUINTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.56, ALogP 4.6, HBA 5, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZWUFGBNOUKQGBR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of human histamine H1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.5, ALogP 5.11, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1
InChIKey: ITMLWGWTDWJSRZ-PXLXIMEGSA-N
Target: Rho guanine nucleotide exchange factor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZN5
Assay: Inhibition of human LARG (765 to 1138 residues) RhoGEF binding to human full length RhoA (1 to 193 residues)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.44, ALogP 4.04, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIKey: JJWKQXNHYDJXKF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 422.44, ALogP 2.31, HBA 5, HBD 1, PSA 90.93, QED 0.31
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: BVIACUNLZKXFJC-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 504.75, ALogP 9.32, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-FQJQBBMWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki = 0.238 nM (pChEMBL 9.619999885559082)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells by [3H]thymidine incorporation assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: VUOZTGVYOFFWCN-IRXDYDNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 1.3, HBA 4, HBD 3, PSA 103.86, QED 0.78
Compound (SMILES): CCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: OYAMULIHRWEUAR-GQCTYLIASA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 in presence of 100 uM ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 558.15, ALogP 6.43, HBA 8, HBD 1, PSA 73.01, QED 0.25
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: QQARVDDXXOAGRJ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 224.21, ALogP 1.52, HBA 5, HBD 3, PSA 94.83, QED 0.66
Compound (SMILES): Cc1c(O)c(C(=O)Cc2ccccc2)c(O)c(C(=O)Cc2ccccc2)c1O
InChIKey: BFDSXZBKXYAVJO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 376.41, ALogP 3.96, HBA 5, HBD 3, PSA 94.83, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: HANBALNYYYHWDJ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 364.48, ALogP 5.42, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O
InChIKey: WUVPXYNLBRCQBZ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 474.73, ALogP 9.3, HBA 4, HBD 2, PSA 74.6, QED 0.13
Compound (SMILES): CCCCCCCCCCCCc1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: SOUJLPAHIQSVAN-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 476.74, ALogP 9.37, HBA 4, HBD 3, PSA 77.76, QED 0.11
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: GOPCNWYYZCPBLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells by [3H]thymidine incorporation assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 438.62, ALogP 6.22, HBA 4, HBD 0, PSA 33.95, QED 0.28
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIKey: XPYIYGNESFLQAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 446.53, ALogP 4.07, HBA 4, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): CC(CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: RTLBWSTYHWYGOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 31.65 nM (pChEMBL 7.5)
Descriptors: MW 453.53, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: NBSXJRVUFKLMBN-REZTVBANSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.05, ALogP 3.34, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CCCCCCCCCCCCc1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O
InChIKey: KFTALYXDAWXLJE-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 378.51, ALogP 5.67, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C)cc(C(=O)CCCCCCCCCCC)c1O
InChIKey: GPFXRCHFIXNWER-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 472.75, ALogP 9.91, HBA 3, HBD 1, PSA 54.37, QED 0.13
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IMLXFZLHOPEBPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XNAXOXVMRWBOSY-YDLVXVFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse cerebellum
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C
InChIKey: AOFJRBMLTUGMMP-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 4.24, HBA 5, HBD 1, PSA 91.02, QED 0.69
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2
InChIKey: WQPHROPLMJSADO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.5, ALogP 4.47, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: FHYWNBUFNGHNCP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: ADRA2A
Measurement: EC50 = 319.98 nM (pChEMBL 6.5)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: AXPCHVXFDHPTBW-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: SUULIUKTZNKMMB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1
InChIKey: QKKGSTFAKMXWFE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: JPENSYBRTSIYGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](NCC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: HRBJVYYIBYQKRV-TYZXPVIJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 411.45, ALogP 3.24, HBA 3, HBD 3, PSA 80.14, QED 0.62
Compound (SMILES): CCCN(CC1CCc2[nH]c3ccc(F)cc3c2C1)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: UFSULTLEIKMZQU-OMOCHNIRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 453.53, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: HOYKNPXNYUOCRM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.49, ALogP 4.23, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: JHBYRHQSNOLZKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.94, ALogP 4.09, HBA 5, HBD 2, PSA 110.32, QED 0.42
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIKey: YYCPXVRHQUEVAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CC1CC1)CC1CCc3[nH]c4ccc(F)cc4c3C1)CO2
InChIKey: RBRHSYULRVRCBX-UHUGOGIASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 9.48 nM (pChEMBL 8.020000457763672)
Descriptors: MW 465.54, ALogP 4.37, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O
InChIKey: ILVXQPRFMVXZRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 447.52, ALogP 3.5, HBA 6, HBD 2, PSA 110.32, QED 0.45
Compound (SMILES): CC(CCOC(=O)C1CC1)N(C)C.O=C(O)C(=O)O
InChIKey: UENXJDODFCXESP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 185.27, ALogP 1.28, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: JBJWQTGIRWWVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 199.29, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.56, ALogP 3.13, HBA 6, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: IKWFQXGEZRZQLT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.28, ALogP 4.37, HBA 6, HBD 1, PSA 123.58, QED 0.6
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
InChIKey: DQYGXRQUFSRDCH-UQIIZPHYSA-M
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of Tag-lite green-labeled agonist binding to terbium fluorophore-labeled human N-terminal SNAP-tag GnRh receptor expressed in HEK293 cells assessed as dissociation constant by TR-FRET assay
Measurement: Kd = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 631.6, ALogP 5.54, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChIKey: HDWIHXWEUNVBIY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.42, ALogP 1.63, HBA 5, HBD 3, PSA 118.36, QED 0.7
Compound (SMILES): CCCCOC(=O)c1ccc(O)cc1
InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 194.23, ALogP 2.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CCCCC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: FIIZGBLPZZYXCS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 242.37, ALogP 3.59, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn[nH]1
InChIKey: JVOYAZCLPXVADL-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.33, ALogP 2.58, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
InChIKey: BMZRVOVNUMQTIN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 1, PSA 81.2, QED 0.66
Compound (SMILES): Clc1cc2c(cc1Cl)C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: JHLGZRSIUIFADK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Inhibition of human SK2 channel by inside-out patch clamp technique
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 332.23, ALogP 5.36, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): O=C1CCc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: TVVPAZUMRVMIFM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.32, ALogP 3.79, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F
InChIKey: CJTLKLBSIFQKNT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PDSP Secondary Binding target: OPRD1 - 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: UPBLLWLBMPEKKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.5, ALogP 3.31, HBA 6, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl
InChIKey: HORQTONVLZMNKK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): NC(=O)c1ccc(Cl)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: NFGYCDMEQBZTMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: OGWLBFFDIVAFSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 184.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 421.52, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZWUFGBNOUKQGBR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of human histamine H2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.5, ALogP 5.11, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1
InChIKey: ITMLWGWTDWJSRZ-PXLXIMEGSA-N
Target: Rho guanine nucleotide exchange factor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZN5
Assay: Inhibition of human LARG (765 to 1138 residues) RhoGEF binding to human full length RhoA (1 to 193 residues) in presence of Rhosin/G04
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.44, ALogP 4.04, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: BVIACUNLZKXFJC-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 504.75, ALogP 9.32, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-FQJQBBMWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: VUOZTGVYOFFWCN-IRXDYDNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.3, HBA 4, HBD 3, PSA 103.86, QED 0.78
Compound (SMILES): CCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: OYAMULIHRWEUAR-GQCTYLIASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf in presence of 100 uM ATP
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 558.15, ALogP 6.43, HBA 8, HBD 1, PSA 73.01, QED 0.25
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: QQARVDDXXOAGRJ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 224.21, ALogP 1.52, HBA 5, HBD 3, PSA 94.83, QED 0.66
Compound (SMILES): Cc1c(O)c(C(=O)Cc2ccccc2)c(O)c(C(=O)Cc2ccccc2)c1O
InChIKey: BFDSXZBKXYAVJO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 376.41, ALogP 3.96, HBA 5, HBD 3, PSA 94.83, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: HANBALNYYYHWDJ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 364.48, ALogP 5.42, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O
InChIKey: WUVPXYNLBRCQBZ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 474.73, ALogP 9.3, HBA 4, HBD 2, PSA 74.6, QED 0.13
Compound (SMILES): CCCCCCCCCCCCc1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: SOUJLPAHIQSVAN-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 476.74, ALogP 9.37, HBA 4, HBD 3, PSA 77.76, QED 0.11
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: GOPCNWYYZCPBLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 438.62, ALogP 6.22, HBA 4, HBD 0, PSA 33.95, QED 0.28
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIKey: XPYIYGNESFLQAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 446.53, ALogP 4.07, HBA 4, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): CC(CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: RTLBWSTYHWYGOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 453.53, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: NBSXJRVUFKLMBN-REZTVBANSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.05, ALogP 3.34, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CCCCCCCCCCCCc1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O
InChIKey: KFTALYXDAWXLJE-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 378.51, ALogP 5.67, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C)cc(C(=O)CCCCCCCCCCC)c1O
InChIKey: GPFXRCHFIXNWER-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2 group 10
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 472.75, ALogP 9.91, HBA 3, HBD 1, PSA 54.37, QED 0.13
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IMLXFZLHOPEBPM-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XNAXOXVMRWBOSY-YDLVXVFUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C
InChIKey: AOFJRBMLTUGMMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.5, ALogP 4.24, HBA 5, HBD 1, PSA 91.02, QED 0.69
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2
InChIKey: WQPHROPLMJSADO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 457.5, ALogP 4.47, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: AXPCHVXFDHPTBW-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 95090 nM (pChEMBL 4.019999980926514)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: SUULIUKTZNKMMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51