lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c2[nH]ccc2c1
InChIKey: DEXHZSZLIVQAPC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was evaluated for the antagonistic activity against beta-1 adrenergic receptor
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.45, ALogP 2.91, HBA 3, HBD 4, PSA 91.14, QED 0.5
Compound (SMILES): Cc1cc2ncc(-c3ccccc3)nc2cc1C
InChIKey: FQNCLVJEQCJWSU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QGJZLNKBHJESQX-FZFNOLFKSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: FABPRXSRWADJSP-MEDUHNTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in mammalian cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): C=C(C)NC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FPHFLMXFODESCN-UFYCRDLUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 492.64, ALogP 2.28, HBA 5, HBD 5, PSA 136.63, QED 0.27
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-JTQLQIEISA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1cccnc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: DEEKVCQYDWHXCO-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.59, ALogP 3.72, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: OPOVDOVPCBBDRF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.44, ALogP 2.96, HBA 4, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1ccc(N)nc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: IQJHWUWPXHWKEW-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.6, ALogP 3.31, HBA 5, HBD 2, PSA 105.39, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: QTIQVLAVCXXZPS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2C(C)C
InChIKey: PMDDBWBKMVXDHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.38, ALogP 3.33, HBA 3, HBD 0, PSA 17.4, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cc2c(ccc3ccccc32)o1
InChIKey: HXRMBVOCHDEAQH-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human full length HNF4alpha nuclear receptor expressed in human HepG2/C3A cells co-transfected with LexADBD assessed as increase in transcriptional activity after 16 hrs by beta-galactosidase one hybrid assay
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 213.19, ALogP 3.49, HBA 3, HBD 0, PSA 56.28, QED 0.46
Compound (SMILES): NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1
InChIKey: IWUCXVSUMQZMFG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): CCCn1cc(CCN(C)C)c2cc(OC)ccc21
InChIKey: FEIKMSDMCKNQCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 260.38, ALogP 3.16, HBA 3, HBD 0, PSA 17.4, QED 0.79
Compound (SMILES): CCn1cc(CCN(C)C)c2cc(OC)ccc21
InChIKey: NROYJCARPGQFQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 246.35, ALogP 2.77, HBA 3, HBD 0, PSA 17.4, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2C
InChIKey: GMYGWDMDFAGPPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 232.33, ALogP 2.29, HBA 3, HBD 0, PSA 17.4, QED 0.8
Compound (SMILES): Cc1ccccc1OCC(O)CNC(C)C
InChIKey: PCVCNAZGPOOIQN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 223.32, ALogP 1.73, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
InChIKey: ZRCVYEYHRGVLOC-HYARGMPZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 29060.3 nM (pChEMBL 4.539999961853027)
Descriptors: MW 389.39, ALogP 0.97, HBA 8, HBD 2, PSA 123.04, QED 0.73
Compound (SMILES): COc1ccc(OC)c(NCC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: FKNBNLOFINZYOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 329.4, ALogP 1.88, HBA 7, HBD 3, PSA 108.31, QED 0.77
Compound (SMILES): COc1cc(CN2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: SVDAHSSZMDLAEV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 345.4, ALogP 1.23, HBA 8, HBD 2, PSA 108.75, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: ITTKFKXXMYOWRK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 3.14, HBA 3, HBD 1, PSA 48.57, QED 0.8
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: HKPKBPALSLUFFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity was evaluated in vitro against HIV- I reverse transcriptase (RT)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 379.46, ALogP 2.97, HBA 5, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): Cc1c([N+](=O)[O-])oc2ccc3ccccc3c12
InChIKey: CVUUOLKFENQCEZ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human full length HNF4alpha nuclear receptor expressed in human HepG2/C3A cells co-transfected with LexADBD assessed as increase in transcriptional activity after 16 hrs by beta-galactosidase one hybrid assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 227.22, ALogP 3.8, HBA 3, HBD 0, PSA 56.28, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VPJBKVTWSWWWOO-UFYCRDLUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.66, ALogP 2.16, HBA 5, HBD 5, PSA 136.63, QED 0.27
Compound (SMILES): CSCC[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JFKJSFBAYQEYLM-HCSYYRSOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 586.8, ALogP 3.72, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OILUPETWJKBQOP-HJOGWXRNSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.7, ALogP 3.58, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PLCXJCVTPGXNOI-HJOGWXRNSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.7, ALogP 3.58, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: PFLXIZFZAKCLBS-HJRBIJKLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 819.02, ALogP 5.33, HBA 6, HBD 7, PSA 194.83, QED 0.06
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FKRJKTJPVBCALX-LVZHEHNUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 804.99, ALogP 5.02, HBA 6, HBD 7, PSA 194.83, QED 0.06
Compound (SMILES): COc1cc2ccccc2c2cc([N+](=O)[O-])oc12
InChIKey: FJXJAAFKONAPKR-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human full length HNF4alpha nuclear receptor expressed in human HepG2/C3A cells co-transfected with LexADBD assessed as increase in transcriptional activity after 16 hrs by beta-galactosidase one hybrid assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 243.22, ALogP 3.5, HBA 4, HBD 0, PSA 65.51, QED 0.51
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DQHAQRMRAWNOBR-TZBPINKVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 863.11, ALogP 5.47, HBA 6, HBD 7, PSA 194.83, QED 0.07
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC[C@H](C)[C@@H]3O
InChIKey: TXJUQTAMRSPFTG-GTNSWQLSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using a poly(rC):oligo(dG)12-18 template primer
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.42, ALogP 3.99, HBA 5, HBD 1, PSA 68.9, QED 0.82
Compound (SMILES): O=C(OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@H]12)c1ccccc1
InChIKey: SZDQLXRYGYIPFW-QNWJLWSRSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.28, ALogP 0.95, HBA 6, HBD 0, PSA 78.9, QED 0.61
Compound (SMILES): COc1ccc(OC)c(CN2CCc3nc(N)nc(N)c3C2)c1
InChIKey: XTQXDBQVWPFWQD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 315.38, ALogP 1.22, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)NCC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LNDDIEWTAFTEDR-ACRUOGEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 508.69, ALogP 2.41, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1ccncc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: WSNKUCAFGZCVCL-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.59, ALogP 3.72, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1c[nH]cn1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: FRBKPSSLNYOJNU-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.56, ALogP 3.05, HBA 4, HBD 2, PSA 95.16, QED 0.56
Compound (SMILES): COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VJXSSYDSOJBUAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase in Pneumocystis carinii at 37 centigrade.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): Cc1ccccc1CC1CCc2nc(N)nc(N)c2C1
InChIKey: OLHNYACOMYRYQS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 268.36, ALogP 2.3, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): COc1ccc2ccc3oc([N+](=O)[O-])cc3c2c1
InChIKey: GUDGYQZVOAXJLS-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human full length HNF4alpha nuclear receptor expressed in human HepG2/C3A cells co-transfected with LexADBD assessed as increase in transcriptional activity after 16 hrs by beta-galactosidase one hybrid assay
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 243.22, ALogP 3.5, HBA 4, HBD 0, PSA 65.51, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1
InChIKey: UQXNDJGPNMLFQG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.3, ALogP 1.45, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PRQROPMIIGLWRP-BZSNNMDCSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.56, ALogP 1.2, HBA 5, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(C)C)c2c1
InChIKey: ACEHBQPPDDGCGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 232.33, ALogP 2.59, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N([C@@H](C)c2ccccc2)C1
InChIKey: YWQMHUNEWPSKBF-JTQLQIEISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 275.3, ALogP 1.97, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CSCC[C@H](NC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QZWJPTFPFHOGGG-ULQDDVLXSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.58, ALogP 1.12, HBA 5, HBD 5, PSA 150.62, QED 0.3
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4ccccc4[nH]3)[nH]c2c1
InChIKey: RSMLCEQJLGXMPQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DNRDODDEPJXJAX-VABKMULXSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.68, ALogP 3.27, HBA 5, HBD 5, PSA 136.63, QED 0.26
Compound (SMILES): CC(C)NCC(O)COC(=O)c1ccc2c(c1)OCO2
InChIKey: RGSNDMQWSXTJNN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 281.31, ALogP 0.93, HBA 6, HBD 2, PSA 77.02, QED 0.76
Compound (SMILES): N[C@@H]1CCc2cc(O)c(O)cc2[C@H]1O
InChIKey: DTKDYAXITHKMGK-GMSGAONNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for beta adrenergic binding affinity towards Beta-1 adrenergic receptor of rat brain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.22, ALogP 0.4, HBA 4, HBD 4, PSA 86.71, QED 0.45
Compound (SMILES): CC(C)N1CCCC(O)(c2ccc(O)c(O)c2)C1
InChIKey: MBUKMBGVKHZMRE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for beta adrenergic binding affinity towards Beta-1 adrenergic receptor of rat brain
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 251.33, ALogP 1.79, HBA 4, HBD 3, PSA 63.93, QED 0.7
Compound (SMILES): COc1cc(NCC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: OUUUTANMTDKIPT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 359.43, ALogP 1.88, HBA 8, HBD 3, PSA 117.54, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(C2c3ccccc3-c3ccccc32)C1
InChIKey: XEXWEXABTWMDIK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.36, ALogP 2.97, HBA 4, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1
InChIKey: GQRJCSYEWCQFSQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 251.24, ALogP 1, HBA 5, HBD 1, PSA 79.98, QED 0.81
Compound (SMILES): COc1ccc(CC2CCc3nc(N)nc(N)c3C2)cc1OC
InChIKey: XVXBYTNVUPDKPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.39, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): CNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IBGUMCZBKRUCQD-BZSNNMDCSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.6, ALogP 1.38, HBA 5, HBD 5, PSA 136.63, QED 0.3
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIKey: HRWCVUIFMSZDJS-SZMVWBNQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound tested in vitro for inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.63, ALogP 2.39, HBA 7, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccc(OC(F)(F)F)cc1)C2
InChIKey: XWYNMTCVJRLFSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 338.33, ALogP 2.89, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): COc1cc(CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: CEJLKULOOMMHNK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.42, ALogP 2.01, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1cccc(OC(F)(F)F)c1)C2
InChIKey: GMRSQGMZHOCITF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.33, ALogP 2.89, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CC(C)N[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O
InChIKey: VYPNBBZHLGJXPR-ZYHUDNBSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for beta adrenergic binding affinity towards Beta-1 adrenergic receptor of rat brain
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 237.3, ALogP 1.44, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCN(C)C)c2c1
InChIKey: VSGPGYWZVPDDSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 294.4, ALogP 3.95, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): CCc1[nH]c2ccc(OC)cc2c1CCN(C)C
InChIKey: ZEYRDXUWJDGTLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor stably expressed in HEK cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 246.35, ALogP 2.84, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): COC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIKey: WUVITTIOKIBHOW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 247.25, ALogP 1.01, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CCCC(CCC)C(=O)[O-].[Na+]
InChIKey: AEQFSUDEHCCHBT-UHFFFAOYSA-M
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for the inhibition of binding of [3H]dihydroalprenolol from beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): Oc1ccc(C2(O)CCCNC2)cc1O
InChIKey: REBGJGKBMBFBHE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for beta adrenergic binding affinity towards Beta-1 adrenergic receptor of rat brain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.24, ALogP 0.67, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): COc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1
InChIKey: BRRIJZQYTOFDAF-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human full length HNF4alpha nuclear receptor expressed in human HepG2/C3A cells co-transfected with LexADBD assessed as increase in transcriptional activity after 16 hrs by beta-galactosidase one hybrid assay
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 243.22, ALogP 3.5, HBA 4, HBD 0, PSA 65.51, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Cl)cc2)C1
InChIKey: ZIZSXMHERGAUSN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 295.72, ALogP 2.06, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): CSCC[C@H](NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VTPZZLXHIZSCRN-UFYCRDLUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 508.69, ALogP 2.55, HBA 5, HBD 5, PSA 136.63, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2Cl)C1
InChIKey: YMVNEILYTLOGPY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.72, ALogP 2.06, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): Cc1[nH]c2ccc(O)cc2c1CCN
InChIKey: WYWNEDARFVJQSG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 3, PSA 62.04, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N([C@H](C)c2ccccc2)C1
InChIKey: YWQMHUNEWPSKBF-SNVBAGLBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 275.3, ALogP 1.97, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): Oc1ccc(C2CNCCO2)cc1O
InChIKey: GYJRRQRGZZEHEB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for beta adrenergic binding affinity towards beta-1 receptor of rat brain
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 195.22, ALogP 0.76, HBA 4, HBD 3, PSA 61.72, QED 0.58
Compound (SMILES): CCCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIKey: KRXHQLRJDOQTHS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 275.3, ALogP 1.79, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN)c2c1
InChIKey: TYAPSMFCSAKSOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 204.27, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(C)C
InChIKey: NDGCOWDSLVNLGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 202.3, ALogP 2.58, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): CSCC[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MCERWXAJGGYGRM-HJOGWXRNSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Binding affinity towards fMLF receptor using human neutrophils
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.7, ALogP 2.95, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): N[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O
InChIKey: RJQPTDPYKKHYSV-VXNVDRBHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for beta adrenergic binding affinity towards Beta-1 adrenergic receptor of rat brain
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 195.22, ALogP 0.4, HBA 4, HBD 4, PSA 86.71, QED 0.45
Compound (SMILES): O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
InChIKey: LXANPKRCLVQAOG-NSHDSACASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens by spectrophotometer analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 236.2, ALogP 0.64, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@H](C)C3=O
InChIKey: HQVBDUZROQMWRN-NWDGAFQWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using a poly(rC):oligo(dG)12-18 template primer
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.43, ALogP 4.53, HBA 5, HBD 0, PSA 65.74, QED 0.73
Compound (SMILES): CC(C)N1CCOC(c2ccc(O)c(O)c2)C1
InChIKey: SUYJAACXNVNFGP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for beta adrenergic binding affinity towards beta-1 receptor of rat brain
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 237.3, ALogP 1.88, HBA 4, HBD 2, PSA 52.93, QED 0.77
Compound (SMILES): CC(C)NC1CCc2cc(O)c(O)cc2[C@H]1O
InChIKey: OCSSSNKRNYLNAI-JLOHTSLTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for beta adrenergic binding affinity towards Beta-1 adrenergic receptor of rat brain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.3, ALogP 1.44, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cc2c(ccc3cc(O)ccc32)o1
InChIKey: ILEWGACZMVZKTJ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human full length HNF4alpha nuclear receptor expressed in human HepG2/C3A cells co-transfected with LexADBD assessed as increase in transcriptional activity after 16 hrs by beta-galactosidase one hybrid assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 229.19, ALogP 3.2, HBA 4, HBD 1, PSA 76.51, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccncc2)C1
InChIKey: LPGQJPQVXDUTFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 262.26, ALogP 0.8, HBA 5, HBD 1, PSA 79.73, QED 0.81
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccccc1)C2
InChIKey: JHAGNGFBQHOFEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 254.34, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccc(Cl)c(Cl)c1)C2
InChIKey: AGHASEULGKEPPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.23, ALogP 3.3, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIKey: JZUFKLXOESDKRF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.75, ALogP -0.35, HBA 5, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 53460 nM (pChEMBL 4.269999980926514)
Descriptors: MW 330.75, ALogP 1.89, HBA 5, HBD 3, PSA 122.63, QED 0.77
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4ccc5ccccc5c34)CC2)cc1
InChIKey: DUEAFIKCLDPEGV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3cccnc3N2)cc1
InChIKey: UWKUUJNROWNYPA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 267.33, ALogP 3.06, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1
InChIKey: RCTWBEIFOZSNKC-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.64, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YJEJKUQEXFSVCJ-WRFMNRASSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 584.84, ALogP 8.14, HBA 4, HBD 2, PSA 100.9, QED 0.24
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1-c1ccc(F)cc12
InChIKey: JRGBXEJDIMXJAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity measured against rat lens aldose reductase using 3-pyridinecarboxaldehyde as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 268.25, ALogP 1.89, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1cccc(C(F)(F)F)c1)C2
InChIKey: ZTBLNWBSVGJVID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.33, ALogP 3.01, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): COc1ccc(CC2CCc3nc(N)nc(N)c3C2)cc1
InChIKey: CUVTYUQTCAPKGY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 284.36, ALogP 2, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): O=C1CCCN1CC#CCN1CCCC1
InChIKey: RSDOPYMFZBJHRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 206.29, ALogP 0.71, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: WKSAUQYGYAYLPV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16500 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 248.72, ALogP 2.52, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
InChIKey: LUBHDINQXIHVLS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 357.35, ALogP 3.56, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C/C=C1/C(=O)C[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: YGPFHSIUUSEAMQ-RFFGMVOZSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 766.93, ALogP 3.67, HBA 8, HBD 5, PSA 208.51, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccccn2)C1
InChIKey: GDEFMBAXQUJLLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 262.26, ALogP 0.8, HBA 5, HBD 1, PSA 79.73, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2cccs2)C1
InChIKey: LCDLJTYTVMVKMU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 267.31, ALogP 1.47, HBA 5, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): CCC1CCc2nc(N)nc(N)c2C1
InChIKey: MXKYJSLULQXXGG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 192.27, ALogP 1.16, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): COc1ccc(OC)c(CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: YGCBRLOKQASAIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 314.39, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: JNMRHUJNCSQMMB-UHFFFAOYSA-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 255.32, ALogP 1.53, HBA 5, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1cnc(N)s1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: FHDPGCHIEMTPRR-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.63, ALogP 3.37, HBA 6, HBD 2, PSA 105.39, QED 0.52
Compound (SMILES): CCOC(=O)C1C(=O)C(=O)NC12CCOc1ccc(F)cc12
InChIKey: XVQHCPUZEQPNIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity measured against rat lens aldose reductase using 3-pyridinecarboxaldehyde as substrate
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 307.28, ALogP 0.68, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(OC)cc2)C1
InChIKey: CNXSHPZDKZIAOV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 291.3, ALogP 1.41, HBA 5, HBD 1, PSA 76.07, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: USFGFYOEUMVDFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.17, ALogP 2.71, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1cccc(N)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: MFFFXQAPSOMTFZ-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 475.61, ALogP 3.91, HBA 4, HBD 2, PSA 92.5, QED 0.42
Compound (SMILES): COc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: CMALOCWWCHGZIN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 284.36, ALogP 2, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(Br)cc2)C1
InChIKey: TXJZMRCYLQHSHU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.17, ALogP 2.17, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2cccc3ccccc23)C1
InChIKey: VGVQUYVOTNQHKH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of human placental aldose reductase.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 311.34, ALogP 2.56, HBA 4, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): COc1ccccc1CC1CCc2nc(N)nc(N)c2C1
InChIKey: RPGDHRVHXACKGA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 284.36, ALogP 2, HBA 5, HBD 2, PSA 87.05, QED 0.9