lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](C(=O)N1CCCC1)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: CAGADINTGSAKNC-JBICGJHZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 278.4, ALogP 1.27, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(Cl)cc1
InChIKey: CXNUOYHNEAWBGS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.74, ALogP 3.58, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cc1cccs1
InChIKey: BUIQDNVOPZRDAT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 245.35, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): N[C@H](C(=O)N1CCC=N1)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: SFZHJXRQNVIFNH-BKTGGRMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3311 nM (pChEMBL 5.480000019073486)
Descriptors: MW 277.37, ALogP 0.86, HBA 4, HBD 2, PSA 78.92, QED 0.79
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cc2cccs2)c1
InChIKey: CHNWVENRMYNFAF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.35, ALogP 2.95, HBA 4, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): N[C@H](C(=O)N1CCSC1)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: WFUOBKFLGYSCDA-BKTGGRMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 296.44, ALogP 1.18, HBA 4, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): CC1CCCN1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: ORARLBPRNPBECM-FXMYMUCASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.42, ALogP 1.66, HBA 3, HBD 2, PSA 66.56, QED 0.81
Compound (SMILES): N[C@H](C(=O)N1CCc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: IIKGPFWQNZDVEK-FCESLPICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 2.23, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): N[C@H](C(=O)N1CC2CC2C1)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIKey: RDJSDNOYNNHIBP-MPINETCVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 306.41, ALogP 0.24, HBA 4, HBD 3, PSA 86.79, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SLZNWIIHYJPZNY-KTTLVNKPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 820.01, ALogP -2.32, HBA 11, HBD 13, PSA 346.07, QED 0.03
Compound (SMILES): CC12CC3(C)CC(O)(C1)CC([C@H](N)C(=O)N1CC[C@@H]4C[C@@H]41)(C2)C3
InChIKey: QNONXPOCVUEATM-YWGLQKHTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 318.46, ALogP 2.05, HBA 3, HBD 2, PSA 66.56, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1ccccc1)C(N)=O
InChIKey: SNWBIGSMFSDJDQ-YKXZJVMCSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 818.03, ALogP -1.63, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: NLFNKERNBULOHJ-JKXTZXEVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 854.07, ALogP -0.87, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIKey: KWXITCQAIDLXCS-KTTLVNKPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 822, ALogP -1.89, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): CC12CC3(C)CC(O)(C1)CC([C@H](N)C(=O)N1CCCCC1)(C2)C3
InChIKey: YLRHWRRAEWUILR-ZBKGVPMPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.48, ALogP 2.44, HBA 3, HBD 2, PSA 66.56, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1ccc(O)cc1)C(N)=O
InChIKey: FMQVIBNKWVRTPC-APYWWOEASA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 834.03, ALogP -1.93, HBA 11, HBD 13, PSA 346.07, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ADPDVISIPFBHFE-FNARAVPISA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 769.99, ALogP -2.22, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): O=C(CNC12CC3CC(CC(O)(C3)C1)C2)N1CC[C@@H]2C[C@@H]21
InChIKey: SITDREPNKXLBEL-RIYORCMCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 290.41, ALogP 1.28, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: WBWHPLGYFUBVMG-FNARAVPISA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 769.99, ALogP -2.08, HBA 10, HBD 12, PSA 325.84, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: OKGWRZXKFIEYFS-CKALPFHFSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 810.05, ALogP -1.3, HBA 10, HBD 12, PSA 325.84, QED 0.03
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: NBGQZFQREPIKMG-PONOSELZSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 997 nM (pChEMBL 6)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: YIMHGPSYDOGBPI-YZCVQEKWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl endopeptidase
Measurement: IC50 = 36320 nM (pChEMBL 4.440000057220459)
Descriptors: MW 470.69, ALogP 6.27, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: YJBVHJIKNLBFDX-MQURJEHKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substrate pretreated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC method
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: HMMGKOVEOFBCAU-BCDBGHSCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl endopeptidase
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.73, ALogP 6.84, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O
InChIKey: JSQFOUMIWIGWDW-QFIPXVFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 633.41, ALogP 2.82, HBA 5, HBD 5, PSA 171.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O
InChIKey: PPUUQJJFIOOYMK-DEOSSOPVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 573.7, ALogP 1.17, HBA 5, HBD 7, PSA 203.21, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O
InChIKey: HIBSFZGVQCRXBV-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 603.56, ALogP 1.99, HBA 5, HBD 6, PSA 187.42, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O
InChIKey: HXUKKLXIXURMSO-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 603.56, ALogP 1.99, HBA 5, HBD 6, PSA 187.42, QED 0.09
Compound (SMILES): NCCCCCCN(CCc1ccc(Cl)cc1Cl)CC(=O)N(CCc1ccc(Cl)cc1Cl)CC(N)=O
InChIKey: UXALQPRPQYILAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 576.4, ALogP 5.22, HBA 4, HBD 2, PSA 92.66, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: TYIVCKPBPCBXRJ-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 576.36, ALogP 3.62, HBA 4, HBD 5, PSA 137.33, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: BTNIEEZBAKYWSE-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 516.65, ALogP 1.97, HBA 4, HBD 7, PSA 168.91, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N[C@H]1C[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2Cl)C1
InChIKey: YBNTYYLISGNKJM-VJBMBRPKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Blockade of capsaicin-activated rat TRPV1 channel expressed in Xenopus oocytes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 617.41, ALogP 3.31, HBA 5, HBD 6, PSA 149.36, QED 0.12
Compound (SMILES): COC(=O)CCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: YBYJNUPHQJASFD-CQSZACIVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 390.44, ALogP 0.35, HBA 9, HBD 2, PSA 134.25, QED 0.55
Compound (SMILES): COC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: KBEBQIHOOJILAD-OAHLLOKOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 404.47, ALogP 0.74, HBA 9, HBD 2, PSA 134.25, QED 0.52
Compound (SMILES): CCCCNC(=O)CCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: JIYGGZBKPXFOMQ-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 431.54, ALogP 1.09, HBA 8, HBD 3, PSA 137.05, QED 0.4
Compound (SMILES): CCCCNC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: RDULDLLMMGAAME-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 445.57, ALogP 1.48, HBA 8, HBD 3, PSA 137.05, QED 0.37
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCc1ccccc1
InChIKey: XCNYRQGZBZENQU-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 465.56, ALogP 1.49, HBA 8, HBD 3, PSA 137.05, QED 0.37
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCCc1ccccc1
InChIKey: NKTAMECGPOUCQU-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.59, ALogP 1.53, HBA 8, HBD 3, PSA 137.05, QED 0.34
Compound (SMILES): N[C@H](CCc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-MSOLQXFVSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of pig kidney cytosolic leucine aminopeptidase
Measurement: Ki = 988 nM (pChEMBL 6)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCCCc1ccccc1
InChIKey: QJJFOUQOIKMQIO-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 493.61, ALogP 1.92, HBA 8, HBD 3, PSA 137.05, QED 0.29
Compound (SMILES): CCCCNC(=O)CCn1nnnc1[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: OGPLLZODNRLPBK-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 415.54, ALogP 1.51, HBA 7, HBD 3, PSA 127.82, QED 0.45
Compound (SMILES): COC(=O)CCn1nnnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: AWZYAFVOPINYSN-OAHLLOKOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.46, ALogP 0.85, HBA 8, HBD 3, PSA 140.81, QED 0.48
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1
InChIKey: UDKHFRSECDGNEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 371.42, ALogP 3.07, HBA 6, HBD 2, PSA 85.47, QED 0.67
Compound (SMILES): C/C(=N\NC(=S)Nc1cccc(C)c1)c1cccc(N)c1
InChIKey: OBRZQRFSJOTHEY-XDHOZWIPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.42, ALogP 3.29, HBA 3, HBD 3, PSA 62.44, QED 0.35
Compound (SMILES): C/C(=N\NC(=N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1cccs1
InChIKey: SEVVLOLBFDLICY-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.92, ALogP 3.72, HBA 6, HBD 2, PSA 85.62, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)CSC(N)=O
InChIKey: AGIYBDIJVLUNFI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.28, ALogP 1.75, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(O)cc3O)cs2)c(OC)c1
InChIKey: BASHTCWRHDHZNI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.38, ALogP 3.91, HBA 6, HBD 2, PSA 71.81, QED 0.76
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIKey: RCNRKQBMFCCLRP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccccn3)n2)c(O)c1
InChIKey: SUZVYWLDXDAKRD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.33, ALogP 3.36, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: SGPMJRPYYIJZPC-JYAZKYGWSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 expressed in human HT29 cells assessed as intracellular calcium release
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 656.83, ALogP -2.75, HBA 9, HBD 11, PSA 296.74, QED 0.03
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: OTICCPPCQRVHEG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): O=C(O)c1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIKey: OSICASGPBKFBQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 328.35, ALogP 3.66, HBA 6, HBD 4, PSA 102.68, QED 0.58
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1
InChIKey: XPEVXKRVDAMXIT-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.48, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.57
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2ccccc2)n1
InChIKey: KGOKXZYXIUFDAN-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 394.48, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.57
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccc(NS(C)(=O)=O)cc1
InChIKey: XWIJAYVKQBPTSI-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2ccc(NS(C)(=O)=O)cc2)n1
InChIKey: BAMBKAQVHMOZTO-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1cccc(NS(C)(=O)=O)c1
InChIKey: CCQIXGIFWSMQEC-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2cccc(NS(C)(=O)=O)c2)n1
InChIKey: MSCHAKGWHYPPHM-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1NS(C)(=O)=O
InChIKey: VVNCXCUNPJXQDT-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(Cc2ccccc2NS(C)(=O)=O)n1
InChIKey: PXXWQUHTWRHBCK-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.59, ALogP 1.2, HBA 9, HBD 3, PSA 154.12, QED 0.36
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1
InChIKey: FCDWJNPFPYAKET-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: XPIWSPZHJZLUGI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CN(Cc2ccccc2)C3)nc1
InChIKey: GGVSFVBTUMOASO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1008 nM (pChEMBL 6)
Descriptors: MW 345.4, ALogP 3.49, HBA 4, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CN(CCc2ccccc2)C3)nc1
InChIKey: ACAQNMZIFFSQCU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 658.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 359.43, ALogP 3.53, HBA 4, HBD 1, PSA 68.45, QED 0.73
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(Cc2ccccc2)C3)nc1
InChIKey: MPULIPYEDABGKW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 359.43, ALogP 3.53, HBA 4, HBD 1, PSA 68.45, QED 0.76
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCc2ccccc2)C3)nc1
InChIKey: UHPGTTVJNCBSLC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 15.95 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.46, ALogP 3.57, HBA 4, HBD 1, PSA 68.45, QED 0.72
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCCc2ccccc2)C3)nc1
InChIKey: VNFUBZPSBOVTPN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 387.48, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.67
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CN(Cc2ccccc2)CC3)nc1
InChIKey: ZNXVWUPPAMCKJB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 231.59 nM (pChEMBL 6.630000114440918)
Descriptors: MW 359.43, ALogP 3.53, HBA 4, HBD 1, PSA 68.45, QED 0.76
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CN(CCc2ccccc2)CC3)nc1
InChIKey: IZPIYLICUYIVEI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 373.46, ALogP 3.57, HBA 4, HBD 1, PSA 68.45, QED 0.72
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCc2ccccc2)C3)nc1
InChIKey: KPGVZYLSLRALGU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 10.09 nM (pChEMBL 8)
Descriptors: MW 387.48, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(Cc2ccccc2)CC3)nc1
InChIKey: AMTZKDOKNZADMQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 405.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 373.46, ALogP 3.57, HBA 4, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCN(CCc2ccccc2)CC3)nc1
InChIKey: QHPKEJWCUQHXNL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 91.49 nM (pChEMBL 7.039999961853027)
Descriptors: MW 387.48, ALogP 3.62, HBA 4, HBD 1, PSA 68.45, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCN3CCc4ccccc4C3)cc2)nc1
InChIKey: RAFLIAKPWNTXKX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.46, ALogP 3.57, HBA 4, HBD 1, PSA 68.45, QED 0.72
Compound (SMILES): CCCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: DMDURTAYDFNOSK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 20.81 nM (pChEMBL 7.679999828338623)
Descriptors: MW 339.44, ALogP 3.52, HBA 4, HBD 1, PSA 68.45, QED 0.87
Compound (SMILES): CCCCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: QMDAVBXCILMTKZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 11.86 nM (pChEMBL 7.929999828338623)
Descriptors: MW 353.47, ALogP 3.91, HBA 4, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCc1ccccc1NS(C)(=O)=O
InChIKey: KTTUADYKXHCKMX-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.61, ALogP 1.4, HBA 9, HBD 3, PSA 154.12, QED 0.34
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCc2ccccc2NS(C)(=O)=O)n1
InChIKey: GIPZSBCDSCOBRU-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 501.61, ALogP 1.4, HBA 9, HBD 3, PSA 154.12, QED 0.34
Compound (SMILES): CCCCCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: KGIYPXCVFCYVBF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 12.03 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.49, ALogP 4.3, HBA 4, HBD 1, PSA 68.45, QED 0.71
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC1CN(S(C)(=O)=O)c2ccccc21
InChIKey: SHDOOHPQFJTOHQ-ROPPNANJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.62, ALogP 1.35, HBA 9, HBD 2, PSA 145.33, QED 0.41
Compound (SMILES): CC(C)CCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: FYVOABSNOLJXJQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 11.14 nM (pChEMBL 7.949999809265137)
Descriptors: MW 353.47, ALogP 3.77, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC2Cc3ccccc3N2S(C)(=O)=O)n1
InChIKey: NRGTWQWBODIBNO-GFOWMXPYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 513.62, ALogP 1.18, HBA 9, HBD 2, PSA 145.33, QED 0.41
Compound (SMILES): CC(C)CCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: CLFVNIZXZRFDHC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 367.49, ALogP 4.16, HBA 4, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCc1ccccc1
InChIKey: ITHHSKCZVASILX-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.53, ALogP 2.42, HBA 7, HBD 2, PSA 107.95, QED 0.49
Compound (SMILES): CC(C)CCCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: WLSMNALOQPLPKU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 11.93 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.52, ALogP 4.55, HBA 4, HBD 1, PSA 68.45, QED 0.68
Compound (SMILES): CC(C)(C)CCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: APGOIOSHPGLHQN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 18.33 nM (pChEMBL 7.739999771118164)
Descriptors: MW 367.49, ALogP 4.16, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C/C=C/c1ccccc1
InChIKey: HLENXMZVAHVDRD-CBHXRGPZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHSR1a after 1 hr
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.52, ALogP 2.5, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): CCC(CC)CN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1
InChIKey: XCXGXHLAQVJAAR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 42.03 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.49, ALogP 4.16, HBA 4, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCCC(F)(F)F)C3)nc1
InChIKey: VDOHQZQHJVCMBN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 24.42 nM (pChEMBL 7.610000133514404)
Descriptors: MW 393.41, ALogP 4.06, HBA 4, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C/C=C/c2ccccc2)n1
InChIKey: JOTFJJSFLSOHIB-CBHXRGPZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 420.52, ALogP 2.5, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCCC2CCCCC2)C3)nc1
InChIKey: ZCLPHNKXKGRTBI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 41.67 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.56, ALogP 5.08, HBA 4, HBD 1, PSA 68.45, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCN2CCOCC2)C3)nc1
InChIKey: IQIHFKQTDHIXJP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 128.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.49, ALogP 2.05, HBA 6, HBD 1, PSA 80.92, QED 0.8
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCCN2CCOCC2)C3)nc1
InChIKey: CUKGRYLQUUNDMV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from cloned human mu opioid receptor expressed in CHO cells
Measurement: Ki = 215.87 nM (pChEMBL 6.670000076293945)
Descriptors: MW 410.52, ALogP 2.44, HBA 6, HBD 1, PSA 80.92, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2ccccc2Cl)cc1C(F)(F)F
InChIKey: WGEYNKFHLOIVFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 281.66, ALogP 4.9, HBA 1, HBD 0, PSA 23.79, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SLXHIYYDPFQFMX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 277.25, ALogP 4.25, HBA 2, HBD 0, PSA 33.02, QED 0.82
Compound (SMILES): COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
InChIKey: NVINUNQBDNEMSY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 334.38, ALogP 3.43, HBA 6, HBD 2, PSA 96.28, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: WZNDOEVWUZFICK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 277.25, ALogP 4.25, HBA 2, HBD 0, PSA 33.02, QED 0.82
Compound (SMILES): COc1cc2ncc3cnc4ccccc4c3c2cc1OC
InChIKey: MYPDPFGUWAWZKF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 290.32, ALogP 3.95, HBA 4, HBD 0, PSA 44.24, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: STNCCUKDFSTRBR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 277.25, ALogP 4.25, HBA 2, HBD 0, PSA 33.02, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2ccccc2O)cc1C(F)(F)F
InChIKey: CSOANLOTNWGJSK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 263.22, ALogP 3.95, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): COc1cc2ncc3c(N)nc4cc(N)ccc4c3c2cc1OC
InChIKey: YSTGCOBGJRKKPX-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 320.35, ALogP 3.12, HBA 6, HBD 2, PSA 96.28, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2cccc(O)c2)cc1C(F)(F)F
InChIKey: JCVYPVZPQQGQIH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 263.22, ALogP 3.95, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): COc1cc2ncc3c(N)nc4c(C)cccc4c3c2cc1OC
InChIKey: RVJYWALZXYKHDY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.36, ALogP 3.84, HBA 5, HBD 1, PSA 70.26, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(O)cc2)cc1C(F)(F)F
InChIKey: JDHUDWCHCQEQBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 263.22, ALogP 3.95, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): COc1cc2ncc3c(N)nc4c(C)c(O)ccc4c3c2cc1OC
InChIKey: KPUGQQPVGQBNCJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.36, ALogP 3.55, HBA 6, HBD 2, PSA 90.49, QED 0.54
Compound (SMILES): Cc1ccccc1-c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NRMTYCXFGBQQCY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 261.25, ALogP 4.55, HBA 1, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): COc1cc2ncc3c(N)nc4c(C)c(Cl)ccc4c3c2cc1OC
InChIKey: PSULVKQFCKZYMW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 353.81, ALogP 4.5, HBA 5, HBD 1, PSA 70.26, QED 0.54
Compound (SMILES): Cc1cccc(-c2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: XIEOJGJJVDAFFZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 261.25, ALogP 4.55, HBA 1, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): CCOc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OCC
InChIKey: NRSVCCCLPWTSBI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.43, ALogP 4.21, HBA 6, HBD 2, PSA 96.28, QED 0.42
Compound (SMILES): Cc1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: BPHIPLAMILSSMH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 261.25, ALogP 4.55, HBA 1, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): COc1cc2c(cc1F)ncc1c(N)nc3c(C)c(N)ccc3c12
InChIKey: KDEAGNIOURUUBW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.34, ALogP 3.56, HBA 5, HBD 2, PSA 87.05, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIKey: LVFYAAITUNIVMI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 315.22, ALogP 5.26, HBA 1, HBD 0, PSA 23.79, QED 0.66
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SKHDYGGOADEMIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 307.27, ALogP 4.26, HBA 3, HBD 0, PSA 42.25, QED 0.85
Compound (SMILES): COc1cc2c(cc1NCCN1CCOCC1)ncc1c(N)nc3c(C)cccc3c12
InChIKey: UXWHUEVYQQNDOE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.51, ALogP 3.58, HBA 7, HBD 2, PSA 85.53, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2c(O)cccc2O)cc1C(F)(F)F
InChIKey: RRTIQGUWQXTKFI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 279.22, ALogP 3.66, HBA 3, HBD 2, PSA 64.25, QED 0.84
Compound (SMILES): COc1cc2c(cc1NCCCN1CCOCC1)ncc1c(N)nc3c(C)c(N)ccc3c12
InChIKey: PICVLQXQBLBFNU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 446.56, ALogP 3.55, HBA 8, HBD 3, PSA 111.55, QED 0.23
Compound (SMILES): COC(=O)COc1ccccc1-c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NFSJBQGNYKVHFL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 335.28, ALogP 3.8, HBA 4, HBD 0, PSA 59.32, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2ccccc2OCC(=O)O)cc1C(F)(F)F
InChIKey: QYFCTKVSHNUZQH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human recombinant AR expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.25, ALogP 3.71, HBA 3, HBD 1, PSA 70.32, QED 0.93
Compound (SMILES): COc1cc2c(cc1NCCN(C)C)ncc1c(N)nc3c(C)c(N)ccc3c12
InChIKey: CXGJOBJRHSUZAP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.49, ALogP 3.39, HBA 7, HBD 3, PSA 102.32, QED 0.35