lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)C3(CCNCC3)c3cc(F)ccc32)cc2cnc(C#N)nc21
InChIKey: RDHIHRXXXLHRIW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat recombinant cathepsin K expressed in Sf21 cells by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.53, ALogP 3.66, HBA 6, HBD 1, PSA 86.84, QED 0.66
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey: QEEBRPGZBVVINN-BMPKRDENSA-N
Target: Cytochrome P450 3A7 (SINGLE PROTEIN), Homo sapiens
UniProt: P24462
Assay: Time dependent inhibition of recombinant human CYP3A7 incubated for 30 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.53, ALogP 4.24, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): N#Cc1ccc(O[C@@H]2CCCC[C@H]2C#N)cc1C(F)(F)F
InChIKey: ARJGHPDXAXFKDW-SMDDNHRTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.28, ALogP 4.04, HBA 3, HBD 0, PSA 56.81, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: YLGVHOFWOIUHJN-SECBINFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2ncnc2C1)Cc1cc(F)c(F)cc1F
InChIKey: NOXJZYWOJIBPOP-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 1, HBA 5, HBD 1, PSA 77.04, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C3CC3)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: LAJLTISZRIAEIN-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.39, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(-c3ccccc3)nc2C1)Cc1cc(F)c(F)cc1F
InChIKey: VCTJXCYUKWWVIH-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.04, QED 0.65
Compound (SMILES): C[C@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDEXEPZGMKFCTG-WCBMZHEXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.35, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDEXEPZGMKFCTG-PSASIEDQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.35, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: KVSIJRIBZQPYQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.69, ALogP 4.82, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2cscn2)cc1)c1cccnc1
InChIKey: ZYUCOCQMSLRKPR-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 341.44, ALogP 2.91, HBA 6, HBD 2, PSA 67.27, QED 0.62
Compound (SMILES): Cc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: MPBSKGHZYFSSQJ-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 355.46, ALogP 3.22, HBA 6, HBD 2, PSA 67.27, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: ILWOOGUHZKNTQQ-DNVCBOLYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(C(F)(F)F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: FLWOQXKQFAFQHU-DNVCBOLYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1CC1CC1)Cc1cc(F)c(F)cc1F
InChIKey: UBCLRDQHUNDJBO-MLGOLLRUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 461.41, ALogP 3.36, HBA 5, HBD 1, PSA 77.04, QED 0.53
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccnc1
InChIKey: BJYIHFRHJDQJJX-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.53, ALogP 4.57, HBA 6, HBD 2, PSA 67.27, QED 0.39
Compound (SMILES): NC(CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: PWBSQBGRKYZZLO-BROWOHMESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 477.41, ALogP 2.33, HBA 6, HBD 2, PSA 97.27, QED 0.49
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2cocn2)cc1)c1cccnc1
InChIKey: YCSRNOVZOWNBTD-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.37, ALogP 2.44, HBA 6, HBD 2, PSA 80.41, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: PWBSQBGRKYZZLO-JGCDQOMISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.41, ALogP 2.33, HBA 6, HBD 2, PSA 97.27, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: ZIWAFXVDJBIERB-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 339.4, ALogP 2.75, HBA 6, HBD 2, PSA 80.41, QED 0.61
Compound (SMILES): CCc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: HGWFPEHKILIAAE-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.42, ALogP 3, HBA 6, HBD 2, PSA 80.41, QED 0.58
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(F)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: WDVRUZIVDQWSPW-VVAGSORKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.4, ALogP 3.31, HBA 5, HBD 1, PSA 77.04, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1ccnc1)Cc1cc(F)c(F)cc1F
InChIKey: CKIFCELIDODOGV-ZGTOLYCTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 487.41, ALogP 2.45, HBA 7, HBD 1, PSA 94.86, QED 0.43
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cccn1)Cc1cc(F)c(F)cc1F
InChIKey: ASFYIXILCUZSMU-ZGTOLYCTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.41, ALogP 2.45, HBA 7, HBD 1, PSA 94.86, QED 0.43
Compound (SMILES): CC(C)c1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: BFBYARFWWVASFC-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 367.45, ALogP 3.56, HBA 6, HBD 2, PSA 80.41, QED 0.56
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cncn1)Cc1cc(F)c(F)cc1F
InChIKey: ALGBOHOONNECEK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.4, ALogP 1.85, HBA 8, HBD 1, PSA 107.75, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1cncn1)Cc1cc(F)c(F)cc1F
InChIKey: ALGBOHOONNECEK-IAQYHMDHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.4, ALogP 1.85, HBA 8, HBD 1, PSA 107.75, QED 0.42
Compound (SMILES): OCc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: RWMISMMPEKUDEO-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.39, ALogP 1.93, HBA 7, HBD 3, PSA 100.64, QED 0.5
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)NNC(=O)c1ccccc1O
InChIKey: NTZJQOPOZSYXJB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.53, ALogP 2.96, HBA 8, HBD 4, PSA 129.37, QED 0.24
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NNC(=O)c1ccccc1O
InChIKey: SWWKGTCUEFXKBX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.53, ALogP 3.25, HBA 7, HBD 3, PSA 109.14, QED 0.29
Compound (SMILES): Cn1c(SCC(=O)NNC(=O)c2ccccc2O)nnc1-c1ccccc1
InChIKey: KJNLGZZADDACOL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.43, ALogP 1.74, HBA 7, HBD 3, PSA 109.14, QED 0.46
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccccc1C(=O)O
InChIKey: JSIJYXBVPSFTOQ-VULFUBBASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.96, ALogP 4.53, HBA 7, HBD 2, PSA 109.47, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc([N+](=O)[O-])o1
InChIKey: BEEHSUPOPGWGQH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 315.33, ALogP 3.43, HBA 5, HBD 1, PSA 88.62, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])o1
InChIKey: BIQWNNXDPVEAPZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11933 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): CN(C)CC1CC1c1n[nH]c2ccc(C#N)cc12
InChIKey: LJOGQAFQXBMQQW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.31, ALogP 2.1, HBA 3, HBD 1, PSA 55.71, QED 0.89
Compound (SMILES): CN(C)CC1CC1c1csc2ccccc12
InChIKey: AQBBMDYZYWMBQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 231.36, ALogP 3.57, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])o1
InChIKey: OORUPZVGNHKYDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.3, ALogP 3.04, HBA 5, HBD 1, PSA 88.62, QED 0.69
Compound (SMILES): CN(C)CC1CC1c1cccc2ccccc12
InChIKey: AEWPIBYOYSOWAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 225.34, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: ICWQOMBLDBHQHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.34, ALogP 2.19, HBA 6, HBD 1, PSA 91.86, QED 0.68
Compound (SMILES): CN(C)CC1CC1c1cccc2cc(C#N)ccc12
InChIKey: UOTMBQUAJZORIE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CN(C)CC1CC1c1cccc2c(C#N)cccc12
InChIKey: QDLBXJOPGVUQLI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CN(C)CC1CC1c1ccc2ccc(C#N)cc2c1
InChIKey: OUMLAORSIFDYJV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CN(C)CC1CC1c1ccc2cc(C#N)ccc2c1
InChIKey: CUZLSPYEHKUVQH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4cccc(-c5ccccc5)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FXAPPSUTMKSLEJ-CHCCDMOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccccc4-c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VHBQYOYZNDRQMW-CHCCDMOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(Br)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GJUSUJLGEJSZEC-CGOBKJRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4cccc(Br)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CFCYDKRYHOSVHZ-CGOBKJRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccccc4Br)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: XSTQHACRRZJYBD-CGOBKJRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)[C@@]3(C)CCN(CC5CC5)C(C4)[C@@H]3C)cc2)cc1
InChIKey: XREFQBQBSMEQOG-HUSBTFBPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(Cl)cc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HBFGVZXGRNVTQZ-BOIKFFOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 513.13, ALogP 6.91, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(Cl)c(Cl)c5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: IBMWKYXWULEOQI-UXBCTAMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 547.57, ALogP 7.57, HBA 2, HBD 1, PSA 32.34, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)[C@@]3(C)CCN(CC5CC5)C(C4)[C@@H]3C)cc2)cc1
InChIKey: SQBQARPYOQIIJA-QEMPRMEGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 492.71, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCc4ccc5ccccc5c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: JXNUYYHWZXWHKB-YAUSZHDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.62, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc5ccccc5c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: AZNDFKDZAYQQPA-YAALIPEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 452.64, ALogP 5.75, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCCc4ccc5ccccc5c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: LOUFHRFNYKWWBM-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 466.67, ALogP 6.14, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCc4cccc5ccccc45)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: RHHKCQJNFKDVRJ-YAUSZHDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.62, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4cccc5ccccc45)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OUEAKSVYWPFQDU-YAALIPEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 452.64, ALogP 5.75, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCCc4cccc5ccccc45)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CDAWVBMNCUKECY-WTBOZYSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 466.67, ALogP 6.14, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N(C)C)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)C2)c1
InChIKey: QBFCIBUPOVSOBH-CSMDKSQMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 656.9, ALogP 7.36, HBA 5, HBD 2, PSA 102.92, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)C2)c1
InChIKey: HBEOQECBELMPFM-JOHFNQGMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 708.97, ALogP 8.42, HBA 5, HBD 2, PSA 102.92, QED 0.14
Compound (SMILES): COC(=O)/N=C(/NC[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2sc(C(C)(C)C(=O)N3C4CCC3CC4)cc12)N1CCC(c2ccncc2)C1
InChIKey: LBNVTKXFWRBTPJ-IEXYTZDRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 680.92, ALogP 7.64, HBA 5, HBD 2, PSA 102.92, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CN/C(=N/C(=O)OC(C)C)N2CCC(c3ccncc3)CC2)c1
InChIKey: VBIORZIJXWZUBQ-ZDVODEEHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 723, ALogP 8.81, HBA 5, HBD 2, PSA 102.92, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CCCC4)cc3c2[C@H](C)CNC(=O)N2CCC(c3ccccc3)C2)c1
InChIKey: WNYZARSRUFPDOY-CSMDKSQMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 596.84, ALogP 7.72, HBA 3, HBD 2, PSA 68.44, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNC(=O)N2CCC(c3ccccc3)C2)c1
InChIKey: WKQXWAJEKDBIEK-IEXYTZDRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 622.88, ALogP 8.25, HBA 3, HBD 2, PSA 68.44, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNC(=O)N2CCC(c3ccncc3)CC2)c1
InChIKey: GLXJPWAPWKWSRZ-WDEPAJCISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 637.89, ALogP 8.03, HBA 4, HBD 2, PSA 81.33, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(=O)N3CCOCC3)CC2)c1
InChIKey: MUIOMNHOLFGIGK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 631.89, ALogP 4.96, HBA 6, HBD 1, PSA 72.12, QED 0.38
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(=O)N(C)C)CC2)c1
InChIKey: VPZCRWKFXSQLLK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 589.85, ALogP 5.19, HBA 5, HBD 1, PSA 62.89, QED 0.39
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(=O)N3CCCC3)CC2)c1
InChIKey: BRRJNHJWPVIHFG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 615.89, ALogP 5.73, HBA 5, HBD 1, PSA 62.89, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CN2CCN(CC(=O)N3CCCC3)CC2)c1
InChIKey: LZTJIOCSZOVTNG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 601.86, ALogP 5.68, HBA 5, HBD 1, PSA 62.89, QED 0.38
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c1
InChIKey: ZJXSNZWMBZUOTD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 629.87, ALogP 5.37, HBA 6, HBD 1, PSA 79.96, QED 0.34
Compound (SMILES): CC(=O)NC1CCN(C(=O)CN2CCN(CCc3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)C1
InChIKey: QCAGIUOTTHOACE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 672.94, ALogP 4.84, HBA 6, HBD 2, PSA 91.99, QED 0.34
Compound (SMILES): CC(=O)N1CCN(CC(O)CN2CCN(CCc3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)CC1
InChIKey: WDDRUCUWAOFJED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 688.98, ALogP 4.63, HBA 7, HBD 2, PSA 86.36, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(O)CN3CCNCC3)CC2)c1
InChIKey: AGZBTOKWUUPEBM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp from human GnRH receptor expressed in HEK cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 646.95, ALogP 4.37, HBA 7, HBD 3, PSA 78.08, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(N3CCOCC3)CC2)c1
InChIKey: SJGUSHZGMIQWAW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 588.86, ALogP 6.28, HBA 5, HBD 1, PSA 51.81, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CNC(=O)N3CCOCC3)CC2)c1
InChIKey: NFAQAKZFRDPVRK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 645.91, ALogP 6.24, HBA 5, HBD 2, PSA 80.91, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CC(=O)N3CCOCC3)CC2)c1
InChIKey: KOUUYMUXBVMCCB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 630.9, ALogP 6.45, HBA 5, HBD 1, PSA 68.88, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(=O)CN2CCC(C(=O)N3CCOCC3)CC2)c1
InChIKey: ULUYZUAQIFOWDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 630.86, ALogP 5.7, HBA 6, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3CCOCC3)CC2)c1
InChIKey: NDUYMDVQDJTRFL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 616.87, ALogP 6.06, HBA 5, HBD 1, PSA 68.88, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3CCCC(O)C3)CC2)c1
InChIKey: PTNVYXQJHUWHKM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 630.9, ALogP 6.18, HBA 5, HBD 2, PSA 79.88, QED 0.33
Compound (SMILES): COC1CCN(C(=O)C2CCN(CCc3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)C1
InChIKey: XNWCMYDECGZYSI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 630.9, ALogP 6.45, HBA 5, HBD 1, PSA 68.88, QED 0.31
Compound (SMILES): COC1CCN(C(=O)C2CCN(CCc3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)CC1
InChIKey: MEWSGCMVRSEDNY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 644.93, ALogP 6.84, HBA 5, HBD 1, PSA 68.88, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(C(=O)N3CCOCC3)C(C)C2)c1
InChIKey: ATYOFXVORANGGC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 630.9, ALogP 6.3, HBA 5, HBD 1, PSA 68.88, QED 0.33
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(OCC(=O)N3CCOCC3)CC2)c1
InChIKey: MYSZXEOULDVMAC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 646.9, ALogP 5.83, HBA 6, HBD 1, PSA 78.11, QED 0.32
Compound (SMILES): CCN(CC)CCOC1CCN(CCc2c(-c3cc(C)cc(C)c3)[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc23)CC1
InChIKey: GGPQGRBMWCVKSK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at GnRH receptor expressed in AP Han Wistar rat primary pituitary cells assessed as inhibition of GnRH stimulated LH release after 24 hrs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 618.93, ALogP 7.31, HBA 5, HBD 1, PSA 51.81, QED 0.23
Compound (SMILES): C[C@@H](O[C@@H]1CN(C2=CC(=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CUFIFISAHIJUMT-JRVVOHRXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 501.44, ALogP 6.66, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CCCCCC(O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: PAVYSSGJRYCIIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.47, ALogP 2.71, HBA 4, HBD 2, PSA 81.08, QED 0.59
Compound (SMILES): CC(C)CC(O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: FXEVKFYZRMILMZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.44, ALogP 2.17, HBA 4, HBD 2, PSA 81.08, QED 0.71
Compound (SMILES): CCCC(C)C(O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: MPNDQUDYRDDDQH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.47, ALogP 2.56, HBA 4, HBD 2, PSA 81.08, QED 0.67
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(Br)c2)cc1
InChIKey: MMKYRZFPISEJKE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human prostaglandin EP4 receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.36, ALogP 3.13, HBA 4, HBD 2, PSA 81.08, QED 0.6
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CCC(O)Cc2cccc(Cl)c2)cc1
InChIKey: HVIXFTUMIDKUHX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human prostaglandin EP4 receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 416.91, ALogP 3.02, HBA 4, HBD 2, PSA 81.08, QED 0.66
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@@H](O)Cc2cccc(Br)c2)cc1
InChIKey: MMKYRZFPISEJKE-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.36, ALogP 3.13, HBA 4, HBD 2, PSA 81.08, QED 0.6
Compound (SMILES): CCCCCC(O)CCCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: XZWDACYVXIULCX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.5, ALogP 3.1, HBA 4, HBD 2, PSA 81.08, QED 0.55
Compound (SMILES): CCCC1(C(O)CCCN2CCC(=O)N2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: GYHBPHCXBLFDHH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human prostaglandin EP4 receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.54, ALogP 3.49, HBA 4, HBD 2, PSA 81.08, QED 0.59
Compound (SMILES): O=C(O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: KZCXFPCSRNPGPI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 542.64, ALogP 6.99, HBA 3, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=C(CO)CC3)Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: SRQPDBNJJWQGBP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 528.65, ALogP 6.9, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CNCC1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: SYCWDKXMBHMKEH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 541.7, ALogP 7.12, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): COC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: IYAYQXCSVKOJEE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 5.55, HBA 4, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2cc(F)ccc2C)ccc1C(=O)N1CCC2(C=C(C(=O)O)CC2)Cc2ccccc21
InChIKey: ZQWDFLJKWPBHNX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced cAMP levels
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 528.58, ALogP 5.78, HBA 4, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: QCEUQTCZDVNXOT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 518.97, ALogP 6.12, HBA 3, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): O=C(O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: QCEUQTCZDVNXOT-LJAQVGFWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 518.97, ALogP 6.12, HBA 3, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): COC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3Cl)cc1)c1ccccc1C2
InChIKey: XDDFGNIRQOOEDG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 533, ALogP 6.2, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CCC3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: ZHFPIMSXEZPRLC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549, ALogP 6.12, HBA 4, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): COc1cc(C(=O)N2CC[C@]3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: ZHFPIMSXEZPRLC-PMERELPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 549, ALogP 6.12, HBA 4, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CCOc1cc(C(=O)N2CC[C@]3(C=C(C(=O)O)CC3)Cc3ccccc32)ccc1NC(=O)c1cc(F)ccc1Cl
InChIKey: KMQVBYNPAWHQQD-HKBQPEDESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 563.02, ALogP 6.51, HBA 4, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): C=CC(C)(C)c1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: UVBQFJQAVCIWKR-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Burke plot and Dixon plot
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-KDXMTYKHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of Arg-vasopressin-induced intracellular calcium level
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3 alpha
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1cc(Cl)ccc1O
InChIKey: SWFNPENEBHAHEB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.43
Compound (SMILES): CCOc1ccc(N)cc1
InChIKey: IMPPGHMHELILKG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 137.18, ALogP 1.67, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): COc1ccc(C)cc1N
InChIKey: WXWCDTXEKCVRRO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 137.18, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.6
Compound (SMILES): COc1cc(-c2ccc(N)c(OC)c2)ccc1N
InChIKey: JRBJSXQPQWSCCF-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 244.29, ALogP 2.54, HBA 4, HBD 2, PSA 70.5, QED 0.81
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C
InChIKey: GEUJJEYGSRWXPC-JISBIHODSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  40520 nM (pChEMBL 4.392000198364258)
Descriptors: MW 264.32, ALogP 1.61, HBA 4, HBD 1, PSA 63.6, QED 0.53