lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCC(CC)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: ZNOUNDBSMRBMSB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested in vitro to inhibit Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.36
Compound (SMILES): CCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: OUVAZKDFAZPTBT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested in vitro to inhibit Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 379.54, ALogP 5.82, HBA 4, HBD 1, PSA 56.79, QED 0.44
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: YYMMCKTYZLLVOG-OUKQBFOZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 447.66, ALogP 7.69, HBA 4, HBD 1, PSA 56.79, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: ZAZVXQPEOBBYRY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.68, ALogP 7.77, HBA 4, HBD 1, PSA 56.79, QED 0.23
Compound (SMILES): CC[C@]1(C(=O)N[C@@H](C)COc2cc(F)ccc2F)C(C)C1(Cl)Cl
InChIKey: MPBOAHOSHQCIGL-JGQSAAPQSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.24, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1sc(/C=C/c2cccc([C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)nc1C(C)C
InChIKey: FQVRRIYWOPAAKP-ZNKUEKHZSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 563.83, ALogP 8.63, HBA 5, HBD 2, PSA 70.42, QED 0.22
Compound (SMILES): CC(C)(Cc1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1)[N+](=O)[O-]
InChIKey: LAYFYVAWRJMLET-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 3.25, HBA 6, HBD 2, PSA 96.99, QED 0.35
Compound (SMILES): OC(CNc1ccc(-c2ccccc2)cc1)CON=C(C1CC1)C1CC1
InChIKey: HEULEACPNLSMRD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 4.32, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): CCCCc1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: YWADUFGFKKNNDJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.47, ALogP 3.99, HBA 4, HBD 2, PSA 53.85, QED 0.48
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: HMBAZAWAYQBQCT-CGAIIQECSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.6, ALogP 2.42, HBA 4, HBD 6, PSA 140.33, QED 0.13
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1C(=O)c1ccccc1
InChIKey: XSPKBZLURUOZHB-MDZDMXLPSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.69, ALogP 8.89, HBA 2, HBD 1, PSA 46.17, QED 0.14
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1Cl
InChIKey: UDBWFDDMRLKKEN-MDZDMXLPSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 392.03, ALogP 8.32, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CCSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: SZMGAQKVODISQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 367.4, ALogP 4.81, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=Nc1c(O)nc2cc(Cl)c(Cl)c(Cl)c2c1O
InChIKey: UQKMOMDFIHGQGP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- DCKA binding to NMDA receptor of rat brain membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.49, ALogP 4, HBA 5, HBD 2, PSA 82.78, QED 0.61
Compound (SMILES): Clc1cccc2cc3n(c12)CCNC3
InChIKey: AWEHDQNNOZXHOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 206.68, ALogP 2.4, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-CYBMUJFWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccoc2)C1
InChIKey: VZQTUQHHRRWIAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 327.42, ALogP 3.94, HBA 4, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): O=C(CSSCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: CYNYZGWJRWHWPG-CTHHFRLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Evaluation for the inhibition of mu opioid binding to bovine striatal membranes by the affinity ligand 0.25 nM [3H]DAMGO radiolabeled opioid
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 827.04, ALogP 3.69, HBA 12, HBD 4, PSA 157.74, QED 0.19
Compound (SMILES): N#Cc1ccc2c(c1)CNC(CF)C2
InChIKey: UYOIEPOOLGXPIW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 190.22, ALogP 1.54, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sc(Cl)cc3CN[C@H]1CC2
InChIKey: IFZPBOWTIKDDCU-HZMBPMFUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 307.8, ALogP 3.36, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): ClCC1Cc2ccccc2CN1
InChIKey: ZNZYOSBKYHUQNJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory constant against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 181.67, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/CC1CCCO1
InChIKey: JASMTTLIMCQUTI-ZENAZSQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.58, ALogP 2.98, HBA 3, HBD 3, PSA 65.96, QED 0.41
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1C1CCC2C1
InChIKey: TXHKKANZSDSWIS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 323.44, ALogP 3.64, HBA 4, HBD 1, PSA 51.38, QED 0.91
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccsc2)C1
InChIKey: LUQBYFOXFQWXND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.49, ALogP 4.4, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIKey: PPQNQXQZIWHJRB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 5.55, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): O=C(O)/C(O)=C(\O)C(=O)O
InChIKey: BZCOSCNPHJNQBP-OWOJBTEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 148.07, ALogP -0.52, HBA 4, HBD 4, PSA 115.06, QED 0.31
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3c2CCCC3)n1
InChIKey: ZMWHHNZCXGTSLB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 337.47, ALogP 3.68, HBA 4, HBD 1, PSA 51.38, QED 0.9
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCCCC2
InChIKey: UWOZQXPAWBDKCL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 325.46, ALogP 3.54, HBA 4, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIKey: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Binding affinity to nucleotide-binding domain (NBD2) of P-Glycoprotein
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC1CC(NC(C2CC2)C2CC2)=NC1C
InChIKey: MMBBLZBWERBHTI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 206.33, ALogP 2.59, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(COC(COCc2ccc(OC)cc2)Cn2ccnc2)cc1
InChIKey: AQVQUAZYWVZNBT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.5, ALogP 3.87, HBA 7, HBD 0, PSA 71.81, QED 0.41
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccc(OC)cc2)C1
InChIKey: GMKQIBRZRXDXMT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CC(C)OP(=O)(O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: SXCAXFFQCFPMNM-IERDGZPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 441.89, ALogP 4.54, HBA 5, HBD 3, PSA 88.02, QED 0.44
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccccc2)C1
InChIKey: GUEHAKSGYHUPRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.46, ALogP 4.34, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)(C)c1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: FZGYMZTVBMODJR-GUYCJALGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 329.47, ALogP 4.01, HBA 4, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-gastrin17 from CCK-B receptor (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=O)O)cc2)cc1
InChIKey: HZUHJKIQXMNCDR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for inhibitory activity against human platelet microsomal TXA2 synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.44, ALogP 3.39, HBA 6, HBD 1, PSA 82.81, QED 0.53
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2ccccc2)cs1
InChIKey: SDWUPSHVUBKGKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(CC(=O)c4ccccc4)CC3)cc2)n1
InChIKey: FUYOBXOTRAXEFA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.53, ALogP 3.37, HBA 5, HBD 1, PSA 62.46, QED 0.62
Compound (SMILES): Cc1ccnc(N)c1
InChIKey: ORLGLBZRQYOWNA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of Neutral endopeptidase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
InChIKey: DDKOMKXCUXCQBS-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NKXJTSZBOBZLTH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): O=C(N[C@H]1CCO[C@H]2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: YRIDIYJZPKNEGH-AJNGGQMLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of ACE (Angiotensin I converting enzyme) isolated from rabbit lung extract
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.45, ALogP 0.83, HBA 5, HBD 3, PSA 95.94, QED 0.66
Compound (SMILES): CN(C)C1CCCCC1Oc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: HAUBUNNZVAGIGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 12953 nM (pChEMBL 4.889999866485596)
Descriptors: MW 361.49, ALogP 4.74, HBA 4, HBD 1, PSA 51.38, QED 0.73
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3c2CCCC3)CC1
InChIKey: BMMQHMBKVRPTTF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.51, ALogP 2.84, HBA 5, HBD 1, PSA 54.62, QED 0.88
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccccc2OC)C1
InChIKey: LSRCVTDWTWEDND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): C1CN=C(NC(C2CC2)C2CC2)C1
InChIKey: YBMVUXMKXCIESU-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from imidazoline receptor I-1 of bovine chromaffin cell membranes
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 178.28, ALogP 1.96, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIKey: ZBDUNBHRAGZXHV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 516, ALogP 4.29, HBA 4, HBD 2, PSA 94.11, QED 0.53
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3ccccc23)CC1
InChIKey: VRGKADOJCYTXCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.48, ALogP 3.11, HBA 5, HBD 1, PSA 54.62, QED 0.76
Compound (SMILES): C[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: GSINULHJVFMBFZ-PXAZEXFGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 407.85, ALogP 2.51, HBA 5, HBD 4, PSA 116.09, QED 0.45
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: UCQCEIZNVJVIKL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.95, ALogP 4.23, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIKey: FOENCGHEGSIBTJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for inhibitory activity against human platelet microsomal TXA2 synthase
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 486.57, ALogP 5.05, HBA 7, HBD 0, PSA 71.81, QED 0.25
Compound (SMILES): CCCCOC(=O)c1ccc(COC(COCc2ccc(OC)cc2)Cn2ccnc2)cc1
InChIKey: AVQSMWMURPBZDM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for inhibitory activity against human platelet microsomal TXA2 synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.55, ALogP 4.65, HBA 7, HBD 0, PSA 71.81, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCC(F)CC2)c2ccccn2)CC1
InChIKey: JQSMVIQRTYWIED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.515 nM (pChEMBL 9.289999961853027)
Descriptors: MW 440.56, ALogP 3.77, HBA 5, HBD 0, PSA 48.91, QED 0.66
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccsc2)C1
InChIKey: VKTALASDYHQYCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.48, ALogP 4.84, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): c1ccc2nc3ccccc3cc2c1
InChIKey: DZBUGLKDJFMEHC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.22, ALogP 3.39, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)NO)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: SHHXPBZUARGGAY-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 378.86, ALogP 2.48, HBA 5, HBD 4, PSA 90.82, QED 0.4
Compound (SMILES): C[C@H](Cc1ccc(OCS(=O)(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: JNLNXPCQHIQTRM-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.9, ALogP 2.82, HBA 5, HBD 3, PSA 95.86, QED 0.56
Compound (SMILES): COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: ZFLBZHXQAMUEFS-KUHUBIRLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: In vitro beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucose incorporation into glycogen in isolated rat soleus muscle
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.87, ALogP 3.15, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): Clc1ccc2c(c1)cc1n2CCNC1
InChIKey: QKGDOWUCRMVFPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 206.68, ALogP 2.4, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): COc1cccc2cc3n(c12)CCNC3
InChIKey: NVWYMOYTOXXDBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 202.26, ALogP 1.75, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: IRUDQSQIPJJXFZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.86, ALogP 4.05, HBA 3, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): Cc1c2n(c3ccc(Cl)cc13)CCNC2
InChIKey: VVWZLRCPMVWHTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Tested for binding affinity towards 5-HT2c receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 220.7, ALogP 2.71, HBA 2, HBD 1, PSA 16.96, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSFYVNRABGRTNY-UBHSHLNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested in vitro for inhibition of Angiotensin converting enzyme (ACE)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(=O)c1ccccc1
InChIKey: JJZOQPVLOHJZGM-RPWUZVMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 507.7, ALogP 4.1, HBA 3, HBD 3, PSA 77.04, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(=O)Nc1ccccc1
InChIKey: RRXSUVGMGXNSHH-RPWUZVMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.72, ALogP 4.49, HBA 3, HBD 4, PSA 89.07, QED 0.27
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UTSFQPTVPZNJJH-YPJJGMIRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 548.66, ALogP 5.57, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CC(=O)N1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: XTHRYOXBWGIYIB-UXHICEINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.63, ALogP 2.81, HBA 3, HBD 3, PSA 77.04, QED 0.38
Compound (SMILES): CC(C)C(CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C)C(C)C
InChIKey: DUMNUFPVNODRSI-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.55, ALogP 4.07, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): O=C1Cc2ccccc2N1
InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 assessed as reduction in acetyl-coenzymeA formation by RapidFire mass spectrometry
Measurement: IC50 = 958000 nM (pChEMBL 3.0199999809265137)
Descriptors: MW 133.15, ALogP 1.18, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1ccccc1
InChIKey: GMJZIBRLJSUXFH-RPBOFIJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 493.72, ALogP 4.46, HBA 3, HBD 3, PSA 59.97, QED 0.32
Compound (SMILES): CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: IDHHFWWIAXZCEN-MOPGFXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.62, ALogP 2.89, HBA 3, HBD 3, PSA 59.97, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-RRUVMKMCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition activity against HIV-1 protease
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: TZUKARBKFHPFDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHJ5
Assay: In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 294.38, ALogP 3.91, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): Fc1ccccc1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: MIJLSRZJDIBHJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.25, ALogP 3.92, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): CC(C)NCC(O)CON=C(C(C)C)C(C)C.O=C(O)C(=O)O
InChIKey: SZAGCCWMIWVAOD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Measurement: Kd = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 244.38, ALogP 2.03, HBA 4, HBD 2, PSA 53.85, QED 0.51
Compound (SMILES): C=C1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: SOWSWTQQDMLKKN-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 637.78, ALogP 3.26, HBA 8, HBD 5, PSA 171.74, QED 0.16
Compound (SMILES): N=C(N)NCc1nc(-c2c[nH]c3ccccc23)cs1
InChIKey: ATBPRFXCCZLQCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 271.35, ALogP 2.27, HBA 3, HBD 4, PSA 90.58, QED 0.43
Compound (SMILES): CC(C)N1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: NJSUPVWOUYNHMT-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 668.84, ALogP 3.62, HBA 8, HBD 5, PSA 174.98, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CNC(=O)O1
InChIKey: ZXQQJGXVTIEOHT-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 626.76, ALogP 2.5, HBA 8, HBD 6, PSA 183.77, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCNC(=O)O1
InChIKey: NCXLMUDYABILBF-OBBCHVIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 640.78, ALogP 2.89, HBA 8, HBD 6, PSA 183.77, QED 0.19
Compound (SMILES): CSc1nc(N2CCCCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: RLTNCWZNNOAYJB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.94, ALogP 4.52, HBA 6, HBD 0, PSA 46.84, QED 0.37
Compound (SMILES): CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: QFADNOVKNDFOQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.93, ALogP 4.74, HBA 6, HBD 1, PSA 55.63, QED 0.27
Compound (SMILES): CCCc1scc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21.O=C(O)C(F)(F)F
InChIKey: PDJSZKCATGGPJP-CQZNTPMBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3cc(Cl)sc3CN[C@H]1CC2
InChIKey: LBAJYRVVNVZIJA-ZUZCIYMTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.8, ALogP 3.36, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CN(C)CCCOc1ccccc1CC(=O)N1CC2C(=O)CSC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: OUNRZOHNBUMFRL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on human IM9 lymphoblasts cultured cell line.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 528.72, ALogP 4.89, HBA 5, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: ABMVPHQMDUVUSM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.3, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN(C)CCn1ccc2ccccc21
InChIKey: PSHKCPACSIZILK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 188.27, ALogP 2.2, HBA 2, HBD 0, PSA 8.17, QED 0.72
Compound (SMILES): COc1ccc2ccn(CCN(C)C)c2c1
InChIKey: VIEWFQAHIRFETA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 218.3, ALogP 2.21, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCP(=O)(O)O)C(=O)O)cc1)C2
InChIKey: SGOILMDABCVEJA-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: In vitro inhibition of Glycinamide ribonucleotide formyltransferase from L1210 murine leukemia cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 480.42, ALogP 0.21, HBA 9, HBD 8, PSA 220.02, QED 0.23
Compound (SMILES): CN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: ZRAZVNVATHTTIC-OBBCHVIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 640.78, ALogP 2.84, HBA 8, HBD 5, PSA 174.98, QED 0.22
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: NDENPPYDSJTEJR-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 654.81, ALogP 3.23, HBA 8, HBD 5, PSA 174.98, QED 0.21
Compound (SMILES): CON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: PKTPYJKZNRWOPT-OBBCHVIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 656.78, ALogP 2.77, HBA 9, HBD 5, PSA 184.21, QED 0.2
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(F)cc21
InChIKey: MYZDBEVPJGKIQS-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested for binding affinity towards rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 210.23, ALogP 2.27, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: MPTRCGHNRHDVNS-SFNIVYHDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 639.79, ALogP 3.34, HBA 8, HBD 5, PSA 171.74, QED 0.21
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: KQGGYEZSINLKFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: PZUVPFOEYUKFCA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of binding of [3H]citalopram to (SERT) serotonin transporter in rat striatum
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 375.49, ALogP 5.3, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2CO)ccc1O
InChIKey: BVKQRAYKLBRNIK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.43, ALogP 3.16, HBA 10, HBD 5, PSA 159.05, QED 0.29
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCS(=O)(=O)O)C(=O)O)cc1)C2
InChIKey: RYAKEVWNSQUJCU-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: In vitro inhibition of Glycinamide ribonucleotide formyltransferase from L1210 murine leukemia cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 480.5, ALogP -0.08, HBA 10, HBD 7, PSA 216.86, QED 0.23
Compound (SMILES): CC(CN)n1ccc2ccc3ccccc3c21
InChIKey: YMIOAAPNOLEXTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.31, ALogP 3.31, HBA 2, HBD 1, PSA 30.95, QED 0.71
Compound (SMILES): C[C@]12CCC(=O)C(SCCl)=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: KEVDHIRSYSCSSY-YGHRKMAYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant for human placental cytochrome P450 19A1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.95, ALogP 5.34, HBA 3, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C(SCCl)=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: IJJJTAZQYVCQBF-NWUYABBNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant for human placental cytochrome P450 19A1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 364.94, ALogP 5.26, HBA 3, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CCC(CC)=NOCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: JEAFYCSAAKJZGN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Measurement: Kd = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 216.32, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.48
Compound (SMILES): CCCC(CCC)=NOCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIKey: ULKNJWQZUHADHX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 258.41, ALogP 2.71, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): CCC(CC)=NOCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIKey: MIYZVGZIJWXZKW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Measurement: Kd = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 230.35, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1CCC(n3cnc4c(N)ncnc43)O1)OC2
InChIKey: OPEKMFYZJNOBCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 417.36, ALogP 3.13, HBA 10, HBD 1, PSA 123.61, QED 0.64
Compound (SMILES): Clc1ccc2c(c1Cl)CNCC2
InChIKey: WFPUBEDBBOGGIQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro inhibitory potency was measured against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 202.08, ALogP 2.64, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): COc1ccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: SUPURMVBOPJGOE-NSCUHMNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1ccc(O)cc1)Nc1ccccc1
InChIKey: YYOVPCXQEQNQFG-SXOMAYOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 529.71, ALogP 4.89, HBA 4, HBD 4, PSA 80.2, QED 0.2
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1cccc(O)c1)Nc1ccccc1
InChIKey: LUXLLTJTBWVYLH-SXOMAYOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.71, ALogP 4.89, HBA 4, HBD 4, PSA 80.2, QED 0.2
Compound (SMILES): CC(C)NCC(O)CON=C1CCCC1.O=C(O)C(=O)O
InChIKey: BQNUTALUCYNEDT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 214.31, ALogP 1.29, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): COc1ccc(OC)c(C(O)C(C)NC(C)(C)C)c1
InChIKey: TWUSDDMONZULSC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Measurement: Kd = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 267.37, ALogP 2.51, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): Clc1ccc2cc3n(c2c1)CCNC3
InChIKey: PSLRQWHMXFDQNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 206.68, ALogP 2.4, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)nc(O)c3C2)cc1)C(=O)O
InChIKey: YYXQTKSKWJEYRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase obtained from human
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.48, ALogP 0.38, HBA 9, HBD 7, PSA 188.51, QED 0.29