lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1
InChIKey: JPGNPKIYCTXJPG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 251.29, ALogP 2.82, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3ccccc3)cc2c1
InChIKey: RSJJRSWDMOGILH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 249.32, ALogP 3.04, HBA 1, HBD 3, PSA 65.66, QED 0.48
Compound (SMILES): NC(=O)CNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: MWKJCJFYJWIFLL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ovary cells
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 510.48, ALogP 5.52, HBA 3, HBD 2, PSA 64.35, QED 0.35
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SJMOHJFCZHUNAC-OSBQEZSISA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.31, ALogP 4.69, HBA 5, HBD 0, PSA 80.75, QED 0.38
Compound (SMILES): C[C@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc2C1CCC(F)(F)F
InChIKey: MXPHFJGIBXHDIU-IENPIDJESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.32, ALogP 5.45, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CCC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
InChIKey: IAOXLWDRNCVJBE-IENPIDJESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 310.32, ALogP 4.51, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@H]1C
InChIKey: GRGCFVNQPFBNIA-GVHYBUMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 4.12, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Cc1ccc(C2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]23)cc1
InChIKey: ZKMGVGBYVFYTKR-OJSMNCEXSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pyogenes serotype M18 (strain MGAS8232)
UniProt: Q8P1K1
Assay: Inhibitory activity against phenylalanyl-tRNA synthetase from Staphylococcus aureus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.46, ALogP 3.42, HBA 7, HBD 0, PSA 99.21, QED 0.41
Compound (SMILES): Cn1c(=O)c2nc(/C=C/c3ccccc3)[nH]c2n(C)c1=O
InChIKey: BTFAUMMRKLKUJP-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 282.3, ALogP 1.13, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): CCC1CCN(C)c2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: AJFQZAYESNNIFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 4.29, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: DVCYUHZQROTSDG-PUHVVEEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.4, ALogP 0.14, HBA 8, HBD 1, PSA 115.54, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: NPCYZVFLXAHEOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand.
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.48, ALogP 1.36, HBA 10, HBD 1, PSA 145.59, QED 0.45
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): O=C1Nc2cccc3c2[C@]1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: JBQOYPLKTTXLSQ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.54, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@H]1CCCC[C@H]31
InChIKey: HMVSJZUUGDCVTI-ZJUUUORDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells was determined as a function of maximal inhibition of dihydrotestosterone using cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.33, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZSOZYBIDCNHWSW-UHFFFAOYSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of MTR (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 410.56, ALogP 5.33, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): COc1cccc2c1CC(N)CC2
InChIKey: RVKOHSCTEHZRRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CCCN(CCC)C1COc2ccccc2C1
InChIKey: AFJZCPCUPUMAIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 233.35, ALogP 3.11, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1cnc(N2CCNCC2)nc1
InChIKey: MRBFGEHILMYPTF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 164.21, ALogP -0.11, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: USWIYPRHODPZSP-MQZHODQLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptors (rA2A) in rat brain membrane
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: IXYMLHRXRRYXSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.43, ALogP 2.49, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1
InChIKey: PRZPXKIXNNNNCD-DJICYOIISA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT as radioligand
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.62, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): NC(CS)Cc1ccc(C(=O)O)cc1
InChIKey: FNMKSFFRXJBIQK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 211.29, ALogP 1.18, HBA 3, HBD 3, PSA 63.32, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC
InChIKey: KIAYWZXEAJWSGJ-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioligand
Measurement: Ki > 9200 nM (pChEMBL 5.035999774932861)
Descriptors: MW 386.41, ALogP 1.17, HBA 9, HBD 0, PSA 89.51, QED 0.65
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccccc2)cc1
InChIKey: LYMSPQZKBVKSAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 249.29, ALogP 1.94, HBA 3, HBD 1, PSA 69.39, QED 0.9
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: ODPRNYGWGVRXIG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human Neurokinin NK1 receptor
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 591.58, ALogP 6.93, HBA 4, HBD 1, PSA 61.34, QED 0.25
Compound (SMILES): Cc1cc(C(N)=O)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1
InChIKey: KFCQYUZRWULLQM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 465.51, ALogP 2.57, HBA 7, HBD 1, PSA 93.17, QED 0.49
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: ATEAASNFYTUARU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human BxPC3 cells by Western blotting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.31, ALogP 0.92, HBA 6, HBD 2, PSA 97.97, QED 0.8
Compound (SMILES): Cn1c2ccnc(Cl)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: GLTOTRUXBZKBKI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.9, ALogP 3.81, HBA 6, HBD 0, PSA 50.08, QED 0.45
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase (linear competitive type)
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): Cc1cc2c(nc1C)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: QSFCVDVZBPPRDF-KDOFPFPSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.37, ALogP 2.66, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): CCCCc1cnc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: LEWWBJBGGUZKQX-UZLBHIALSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Potency in adenylate cyclase functional assay against Dopamine receptor D1
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 324.42, ALogP 3.39, HBA 4, HBD 3, PSA 65.38, QED 0.76
Compound (SMILES): Nc1nc2[nH]cnc2c(=S)[nH]1
InChIKey: WYWHKKSPHMUBEB-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assays for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 and 705 loci. (Class of assay: confirmatory) [Related pubchem assays: 910, 931, 925, 930 ]
Measurement: Potency = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 167.2, ALogP 0.6, HBA 4, HBD 3, PSA 83.38, QED 0.5
Compound (SMILES): CNc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: AGHKIFOPIORNFQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.5, ALogP 3.2, HBA 7, HBD 1, PSA 62.11, QED 0.52
Compound (SMILES): CN(C)c1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: NICIICGVYGSKJC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.53, ALogP 3.23, HBA 7, HBD 0, PSA 53.32, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3OC)n2C)n(CCC)c1=O
InChIKey: WZBXVSZNWRBPGC-ZRDIBKRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: IIPCWBJMJZVLOK-UZLBHIALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.56, ALogP 3.25, HBA 5, HBD 5, PSA 104.45, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1ccccc1)C(=O)O
InChIKey: KZMSAVPDHMHSQO-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.43
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1[N+](=O)[O-]
InChIKey: FJCDFWMUVBMOQJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 468.46, ALogP 3.67, HBA 7, HBD 1, PSA 100.42, QED 0.34
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC3(CC2)CN(c2ccccc2)NC3=O)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: HPPQGIFLKZFURI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for affinity towards human Neurokinin NK2 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 605.61, ALogP 6.58, HBA 4, HBD 1, PSA 55.89, QED 0.33
Compound (SMILES): COc1ccc2c3nc[nH]c(N4CCN(CCc5ccc(F)c(F)c5)CC4)c-3nc2c1[N+](=O)[O-]
InChIKey: WSLYVCYLWXBOKX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 468.46, ALogP 3.62, HBA 7, HBD 1, PSA 100.42, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(N)=O)C(C)C
InChIKey: YKGXQQSRQAARFJ-PKNMDTBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 9.42 nM (pChEMBL 8.029999732971191)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3OC)n2C)n(CCC)c1=O
InChIKey: PXDSJJXIKQJRHR-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCN(CCc4ccc(F)c(F)c4)CC3)ncnc12
InChIKey: YWGVRSZHUVTQKE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 423.47, ALogP 3.76, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H](c2ccccc2)O[C@@]23[C@H](O)c4ccccc4[C@@H]2OC(=O)[C@@H]13
InChIKey: SJCQIKMJLOJSKF-JMKVLMKQSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Staphylococcus aureus phenylalanyl-tRNA synthetase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 496.35, ALogP 5.02, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(F)cc2)c1C
InChIKey: LTIZWYZGXKZSHV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 270.29, ALogP 2.23, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C(C)C)cccc23)c1C
InChIKey: DXCOFYZOPGIJTO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.48, ALogP 4.09, HBA 5, HBD 1, PSA 75.44, QED 0.73
Compound (SMILES): CCCN(CCC)CC(O)COc1cccc2ccccc12
InChIKey: FHKKLVGOJFXBCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 301.43, ALogP 3.7, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)C3(O[C@]1(C)[C@H](O)[C@H]3C)O2
InChIKey: YKAVHPRGGAUFDN-RGPNGSSDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro acid stability with hydrochloric acid solution (pH 2.5 ) at room temperature for 2 hr by assaying the solution for motilin receptor binding
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 715.92, ALogP 2.99, HBA 13, HBD 3, PSA 154.84, QED 0.33
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: DAUFGBIKKGOPJA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)on1
InChIKey: KBLGZYOVYFTAOB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.28, ALogP 1.37, HBA 5, HBD 2, PSA 98.22, QED 0.8
Compound (SMILES): CC(=O)N[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: KCDYLYMPNGUYNO-OXQOHEQNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 304.39, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H]2C(=O)OC3c4ccccc4C(O)[C@]32O[C@H]1c1ccccc1
InChIKey: SJCQIKMJLOJSKF-PJDIMTDCSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Staphylococcus aureus phenylalanyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.35, ALogP 5.02, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCC(=O)N(Cc3ccccc3)C2)CC1
InChIKey: GLFJJJVLKJNYOY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for affinity towards human Neurokinin NK2 receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 577.6, ALogP 7.46, HBA 3, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): Cc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: IVHTVHNCRZDRRG-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned Human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 249.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCO[C@@]1(CC)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: IPMUUCRZGTZCPY-GCJKJVERSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.45, ALogP 4.44, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc(CCN)cc1OC
InChIKey: ANOUKFYBOAKOIR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 181.24, ALogP 1.2, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@]3(C)O
InChIKey: UIYKUTOPDMMXAX-BEFAXECRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured on cloned rat 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 277.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@]3(C)O
InChIKey: UIYKUTOPDMMXAX-DNVCBOLYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 277.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: BICXECMCJCNEDG-MOPGFXCFSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.58, ALogP 3.41, HBA 4, HBD 2, PSA 49.57, QED 0.72
Compound (SMILES): Cn1c2cccnc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: VXFHXZLPYZXJKI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 408.46, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): N[C@@H](CS)CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCOC1CC1
InChIKey: GYHJYVOLUAYUGE-MOPGFXCFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of post-traslational processing of Ras protein in RAT1 cell line
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.59, ALogP 2.79, HBA 5, HBD 2, PSA 58.8, QED 0.65
Compound (SMILES): COCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: GKTZPBPAMFCBNI-MSOLQXFVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H](c2ccccc2)O[C@@]23[C@@H](O)c4ccccc4[C@@H]2OC(=O)[C@@H]13
InChIKey: SJCQIKMJLOJSKF-RECADABPSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Staphylococcus aureus phenylalanyl-tRNA synthetase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 496.35, ALogP 5.02, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): N#Cc1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12
InChIKey: KSLIYXLLGYPJIR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 418.45, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.55
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1C[C@@H](N)CS
InChIKey: IWQXXMWFEZGUPJ-MSOLQXFVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 363.57, ALogP 2.88, HBA 4, HBD 2, PSA 49.57, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: RYGJKZCQNUAGKW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 438.44, ALogP 3.66, HBA 6, HBD 1, PSA 91.19, QED 0.38
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: OOMVLVNXYPGDJY-JAKNUFFNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 940.05, ALogP -0.79, HBA 13, HBD 12, PSA 361.43, QED 0.04
Compound (SMILES): Cn1c2nccc(C#N)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: IMOXPKLBVPNSID-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 433.47, ALogP 3.03, HBA 7, HBD 0, PSA 73.87, QED 0.49
Compound (SMILES): Cc1ccc(OCC(O)CNC(C)C)c2c1CCC2
InChIKey: JLECPPBHIADANW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig atria
Measurement: Kd = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 263.38, ALogP 2.22, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): Cn1c2ccnc(Cl)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: PFTRTEKHKPGIAI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 542.03, ALogP 3.65, HBA 8, HBD 0, PSA 62.55, QED 0.35
Compound (SMILES): NC(=O)CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1O
InChIKey: IBALRBWGSVJPAP-HEHNFIMWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.78, ALogP 3.29, HBA 3, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): CC(=O)NC(C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): NC(=O)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: OSTWYWCXYVRVGR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.47, ALogP 2.85, HBA 5, HBD 2, PSA 91.14, QED 0.5
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3N
InChIKey: DAKGDRVNCPHAPY-RDTXWAMCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: KCDYLYMPNGUYNO-UZLBHIALSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 304.39, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: FOTDWYFVTJDSLW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 18040 nM (pChEMBL 4.739999771118164)
Descriptors: MW 438.44, ALogP 3.66, HBA 6, HBD 1, PSA 91.19, QED 0.38
Compound (SMILES): CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: WDEYYJCTUQWQCT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 524.53, ALogP 3.7, HBA 9, HBD 0, PSA 106.63, QED 0.2
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of STS in human T47D cells preincubated for 2 hrs followed by compound washout and addition of [3H]-E1S/E1S as substrate measured after 24 hrs by HPLC based radio-detection method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 309.34, ALogP 1.64, HBA 5, HBD 1, PSA 99.6, QED 0.67
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: UTTLXGDLSXWDJI-QPPOEDLTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro acid stability with hydrochloric acid solution (pH 2.5 ) at room temperature for 2 hr by assaying the solution for motilin receptor binding
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 729.95, ALogP 3.28, HBA 13, HBD 4, PSA 165.84, QED 0.27
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(CC2CCCCCCC2)CC1
InChIKey: VSHAXDNWFQCNEL-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 347.55, ALogP 4.15, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCCC(CCCN2CCC3(CCc4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: MUZRICFSRACWJI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for affinity towards human Neurokinin NK2 receptor
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 561.6, ALogP 7.93, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): Cc1cccc(C(=O)N2CCN(C[C@@H](N)CS)CC2)c1C
InChIKey: VWWKWHDMKOYXDR-CQSZACIVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.46, ALogP 1.32, HBA 4, HBD 2, PSA 49.57, QED 0.82
Compound (SMILES): Cc1nc(O)c2c(ccc3[nH]c(Nc4c(Cl)cccc4Cl)nc32)c1C
InChIKey: YDEDKRCWCCZXBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.24, ALogP 5.48, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): Nc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: AUDMYQPWPLNCSU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 27860 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.46, ALogP 3.34, HBA 5, HBD 2, PSA 74.07, QED 0.51
Compound (SMILES): O=C(Nc1ccncc1)c1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12
InChIKey: LOMAQVXHXWZILY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 24550 nM (pChEMBL 4.610000133514404)
Descriptors: MW 513.55, ALogP 4.35, HBA 6, HBD 2, PSA 90.04, QED 0.35
Compound (SMILES): Cn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: GMAXIWRMMJVMOT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.61, ALogP 2.09, HBA 9, HBD 1, PSA 105.64, QED 0.37
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NCc3ccccc3)cc2)c1C
InChIKey: HADQVLLXWGMTEP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.44, ALogP 3.7, HBA 5, HBD 2, PSA 84.23, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H](C(=O)O)C2(O[C@H]1c1ccccc1)C(=O)c1ccccc1C2=O
InChIKey: DGONOJGFUJFZOV-ACRUOGEOSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Staphylococcus aureus phenylalanyl-tRNA synthetase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 510.33, ALogP 4.84, HBA 5, HBD 2, PSA 109.77, QED 0.49
Compound (SMILES): Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: NWGCADAPGOPMCR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.46, ALogP 3.16, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1
InChIKey: WHPAGCJNPTUGGD-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.78, ALogP 4.63, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): COCc1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c1c(Cl)nccc1n2C
InChIKey: LVDUAUUVOUUFCK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.95, ALogP 3.96, HBA 7, HBD 0, PSA 59.31, QED 0.38
Compound (SMILES): Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-BWZBUEFSSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 47754.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: BELMMAAWNYFCGF-VOQAQCMISA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro acid stability with hydrochloric acid solution (pH 2.5 ) at room temperature for 2 hr by assaying the solution for motilin receptor binding
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 755.99, ALogP 4.53, HBA 13, HBD 2, PSA 151.68, QED 0.32
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: XCCTXIYGKSJGKG-ZGWAZFDCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro acid stability with hydrochloric acid solution (pH 2.5 ) at room temperature for 2 hr by assaying the solution for motilin receptor binding
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 741.96, ALogP 4.14, HBA 13, HBD 2, PSA 151.68, QED 0.33
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: VMVGGLFKABPLBA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 549.63, ALogP 2.7, HBA 8, HBD 1, PSA 92.75, QED 0.38
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: GKJZEKSHCJELPL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): CCN1C(=O)N(C2CCN(Cc3ccc4ccccc4c3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: FTHQWELHZNAQSQ-DNQXCXABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.56, ALogP 4.87, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): Cc1nc2c(c(C(N)=O)c1[N+](=O)[O-])c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: MWQKYTZABMLCGO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.51, ALogP 2.47, HBA 9, HBD 1, PSA 136.31, QED 0.31
Compound (SMILES): CCN1C(=O)N(C2CCN(Cc3ccccc3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: NNSXGWNBPXSNGF-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 341.5, ALogP 3.72, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCN1C(=O)N(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: XRNNZNKETMVDKO-VSGBNLITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 445.65, ALogP 5.74, HBA 2, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): CCN1C(=O)N(C2CCN(C3CCC(C(C)C)CC3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: RRSKOVHIQMVZSF-SLMMIHQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 375.6, ALogP 4.73, HBA 2, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: QSRBQJLKMJBUTO-GVXXENIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 933.12, ALogP -0.6, HBA 13, HBD 11, PSA 338.54, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: MYTAWDDCNSLHLR-NWOHMYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 10.76 nM (pChEMBL 7.96999979019165)
Descriptors: MW 956.16, ALogP 0.49, HBA 13, HBD 11, PSA 324.13, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(C)=O
InChIKey: KKWZEXHWLCLUKM-GDFXEKLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 155.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 954.19, ALogP 1, HBA 13, HBD 10, PSA 303.9, QED 0.05
Compound (SMILES): Cn1c2cc(Cl)ncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: XYFYDMWBHKXERO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 442.9, ALogP 3.81, HBA 6, HBD 0, PSA 50.08, QED 0.45
Compound (SMILES): Cc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: DQRJVPCIGZXELF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.48, ALogP 3.47, HBA 6, HBD 0, PSA 50.08, QED 0.5
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-ROUUACIJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66