lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@]1(N)C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OHDQKQGDHONPAR-IFZYUDKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 474.45, ALogP 4.98, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): Nc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: VTGWHEQVLMWYAW-DNQXCXABSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 372.51, ALogP 4.74, HBA 3, HBD 2, PSA 47.28, QED 0.61
Compound (SMILES): O=c1ccn(COCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: QEKAGWDUKXATPZ-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.49, ALogP 3.52, HBA 5, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): Cc1ccc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)o1
InChIKey: QJFALSJVPBJZRP-GMKZXUHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 465.59, ALogP 3.31, HBA 4, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCNCC2)c(C(C)C)c1
InChIKey: KFBQPRUUOPSVGX-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.76, ALogP 3.66, HBA 5, HBD 4, PSA 128.38, QED 0.27
Compound (SMILES): Nc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: VTGWHEQVLMWYAW-ZEQRLZLVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 372.51, ALogP 4.74, HBA 3, HBD 2, PSA 47.28, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCCCC(c2ccc(Cl)c(Cl)c2)=N1
InChIKey: FJMVWRRNCQYTAT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.23, ALogP 5.4, HBA 4, HBD 0, PSA 49.74, QED 0.61
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: LYGPQBMQOCCMSG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 3.78, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCOCn1ccc(=O)[nH]c1=O
InChIKey: STXDHUSBXJTEGB-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 300.43
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1
InChIKey: OQKKLDHMNWLVNH-CYXNTTPDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.53, ALogP 4.61, HBA 3, HBD 3, PSA 57.28, QED 0.43
Compound (SMILES): Oc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: CFCFEXCFOQWYQK-ISKFKSNPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCCCC(c2ccc(Cl)c(Cl)c2)=N1
InChIKey: UWRSFIXITXHHDP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.19, ALogP 5.88, HBA 3, HBD 0, PSA 49.74, QED 0.58
Compound (SMILES): O=c1ccn(CCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: FFJOPHQHIVRWNN-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.51, ALogP 3.51, HBA 4, HBD 2, PSA 66.89, QED 0.34
Compound (SMILES): O=c1ccn(CCCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: AHSZZYGFBKGVLI-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.56
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCOCC1)c1cccc2ccccc12
InChIKey: KSKVKWGASXQZCE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.3, ALogP 4.69, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Brc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: WYDGHRZFSRBHSA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.26, ALogP 5.34, HBA 5, HBD 2, PSA 62.98, QED 0.48
Compound (SMILES): CC(Nc1[nH]c2ccc(O)cc2c1C#N)c1ccccc1
InChIKey: YUUDORNXNYABGN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 3.92, HBA 3, HBD 3, PSA 71.84, QED 0.68
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)nc2c1=O
InChIKey: MQFLPQUECNRXNT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 439.5, ALogP 1.97, HBA 6, HBD 3, PSA 129.71, QED 0.41
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: CFCFEXCFOQWYQK-UPVQGACJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3ccc4[nH]ccc4c3)CO2)cc1
InChIKey: UJBRKEMHKNOCKI-AOYPEHQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 396.53, ALogP 5.64, HBA 2, HBD 2, PSA 37.05, QED 0.44
Compound (SMILES): N#Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3F)CCCC2)cc1
InChIKey: KQQWVJMECBOLPR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 357.41, ALogP 3.28, HBA 4, HBD 0, PSA 73.53, QED 0.85
Compound (SMILES): CCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: QSDNRPCVPAZXSX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.42, ALogP 3.69, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: RTRAJNFJVAMWRW-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.67, ALogP 0.34, HBA 7, HBD 6, PSA 197.49, QED 0.18
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCCn1ccc(=O)[nH]c1=O
InChIKey: AOAWJHZAZDREJJ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 284.43
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCCC2)cc1
InChIKey: RNNMXTSTLVYYQG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.56, ALogP 2.18, HBA 4, HBD 3, PSA 116.35, QED 0.46
Compound (SMILES): O=c1ccn(CC(CCO)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: JJLMJGFFDAUTAW-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.54, ALogP 3.54, HBA 5, HBD 2, PSA 84.32, QED 0.36
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CN)CC2)c(C(C)C)c1
InChIKey: VOGZXZRPMAOGPW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.81, ALogP 2.86, HBA 6, HBD 4, PSA 162.68, QED 0.23
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: CPIYDJBFUUZJPG-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 668.91, ALogP 2.95, HBA 6, HBD 5, PSA 201.06, QED 0.16
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)CCN)CC2)c(C(C)C)c1
InChIKey: ILZXXPBHWISQSX-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 626.87, ALogP 3.64, HBA 6, HBD 4, PSA 162.68, QED 0.21
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)CC1
InChIKey: MWSPRZRMYFBDLK-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 628.76, ALogP 1.71, HBA 6, HBD 6, PSA 198.56, QED 0.09
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCOCC1)c1cc2ccccc2oc1=O
InChIKey: DKJKFQQPHPZGBD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.27, ALogP 3.64, HBA 5, HBD 1, PSA 71.78, QED 0.64
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2c1=O
InChIKey: UZYVMMMONZXOCT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 453.52, ALogP 2.01, HBA 6, HBD 3, PSA 129.71, QED 0.38
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccc4[nH]ccc4c3)CO2)cc1
InChIKey: UJBRKEMHKNOCKI-AHWVRZQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 396.53, ALogP 5.64, HBA 2, HBD 2, PSA 37.05, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: UEFZKRWCBHMIDQ-ISKFKSNPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.49, ALogP 5.06, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCCCC(c2ccc(Cl)cc2)=N1
InChIKey: HKFNEVBJSSKLCF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against PR beta-mediated transactivation of MMTV luciferase reporter gene in BacMam transduced progesterone-stimulated CV1 cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.3, ALogP 4.57, HBA 3, HBD 0, PSA 49.74, QED 0.78
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCN)CC2)c1
InChIKey: FPBMUTVWKLSSHT-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 557.72, ALogP 1.13, HBA 7, HBD 6, PSA 197.49, QED 0.16
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: FWXXCSISWQQOGS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): CCCC(CC1(C(=O)Nc2ccccn2)CCCC1)C(=O)O
InChIKey: YOYJZQJCZYIVFI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.39, ALogP 3.47, HBA 3, HBD 2, PSA 79.29, QED 0.81
Compound (SMILES): COc1ccc(CN2CCc3sc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)cc3C2)cc1.[Na+]
InChIKey: VJIDJIHPACCJGS-CZLOGHIXSA-M
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of Bacteroides fragilis CcrA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.55, ALogP 3.54, HBA 6, HBD 1, PSA 70.08, QED 0.57
Compound (SMILES): COC(=O)N1CCCC(=O)C1Cc1ccccc1
InChIKey: KMIPCSMBPYAYSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.03, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CCN(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: BTLLJYHLUCNODD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.38, ALogP 3.38, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCCc2ccccc21
InChIKey: NVONLYUUKCINFL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.51, ALogP 5.19, HBA 5, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): CCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: DQJNUZLNTOXAIO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 516.56, ALogP 5.83, HBA 5, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4ccccc4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: KFYBVRFVPSMIAT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 522.52, ALogP 5.44, HBA 5, HBD 2, PSA 92.43, QED 0.36
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1
InChIKey: LGWFAAILRNJWJB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c(O)c2cccnc21
InChIKey: ZIPZWNDBGWQOJC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.52, ALogP 1.57, HBA 9, HBD 3, PSA 165.97, QED 0.45
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCCN)ccc3N2)c(O)c2cccnc21
InChIKey: AGSAEKNMKLJJBT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471.54, ALogP 2.05, HBA 9, HBD 3, PSA 148.9, QED 0.47
Compound (SMILES): CCc1nnc(NC(=O)C2(CCC(=O)O)CCCC2)s1
InChIKey: RRBLRNOIQXSNCM-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 297.38, ALogP 2.46, HBA 5, HBD 2, PSA 92.18, QED 0.84
Compound (SMILES): CCc1nnc(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)s1
InChIKey: USJQBYSRQCMORE-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.53, ALogP 4.32, HBA 5, HBD 2, PSA 92.18, QED 0.65
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCc2ccc(cc2)CSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIKey: HMRRLDIAPZTWOI-IEWPRLFMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 566.79, ALogP 1.96, HBA 7, HBD 5, PSA 136.63, QED 0.3
Compound (SMILES): CCCC(CC1(C(=O)N[C@H](CO)Cc2ccccc2)CCCC1)C(=O)O
InChIKey: XLWZIHIVUQLEGZ-ZVAWYAOSSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 361.48, ALogP 3.16, HBA 3, HBD 3, PSA 86.63, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: CTNVRGOKCPAVEY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to urokinase
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 502.58, ALogP 4.71, HBA 8, HBD 0, PSA 88.97, QED 0.33
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)=N2
InChIKey: KPDDIYUZOMDXBX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.49, ALogP 2.53, HBA 8, HBD 2, PSA 122.88, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: TYVVTKQIWOYDBM-AOLDKJKESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3' processing activity
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 1353.63
Compound (SMILES): CCCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: HFNAATWAYMXXOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.51, ALogP 5.19, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CC4)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: XAUCDVVKKLLZOA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 486.49, ALogP 4.8, HBA 5, HBD 2, PSA 92.43, QED 0.54
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1
InChIKey: IPKZCLGGYKRDES-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity to rat 5HT3 receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.32, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)OC(C)(C)C)ccc3N2)c(O)c2cccnc21
InChIKey: JZRJTXZRJNGADQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 542.61, ALogP 3.43, HBA 10, HBD 2, PSA 149.18, QED 0.43
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)c(O)c2cccnc21
InChIKey: QPFDPLAJBAFSLP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.51, ALogP 2.61, HBA 9, HBD 2, PSA 146.67, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)C2(CC(CCC(C)C)C(=O)O)CCCC2)s1
InChIKey: ZCIGPBBBUAXLTA-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.52, ALogP 4.13, HBA 5, HBD 2, PSA 92.18, QED 0.68
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIKey: KXRDIOFRBCTDOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.37, HBA 7, HBD 3, PSA 104.21, QED 0.58
Compound (SMILES): OB1OCc2cc(C(F)(F)F)ccc21
InChIKey: BHYLHIVBNMYEPX-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 201.94
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: CCPDVJVWPABVLL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 393.38, ALogP -1.01, HBA 8, HBD 3, PSA 156.15, QED 0.5
Compound (SMILES): O=C1CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCN1
InChIKey: JGORQZKQHPVGIP-UHFFFAOYSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21817
Assay: Binding affinity to RYR1 channels by calcium mobilization assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 441.12, ALogP 4.31, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: QNVMARIKSCEIAR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.48, ALogP 4.8, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCOc2ccccc21
InChIKey: ODORCXXMUXNBOZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 476.45, ALogP 4.25, HBA 6, HBD 2, PSA 101.66, QED 0.57
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C(C)C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: FBPWULIEFJXVSR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.51, ALogP 5.05, HBA 5, HBD 2, PSA 92.43, QED 0.52
Compound (SMILES): CCCCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
InChIKey: JTDWYOADUDFXCS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 502.53, ALogP 5.58, HBA 5, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): CCCC(CC1(C(=O)N[C@@H]2CC[C@H](C(N)=O)C2)CCCC1)C(=O)O
InChIKey: QESHLPVSQRLPLL-SMEJFCCLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 338.45, ALogP 2.21, HBA 3, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCc2ccc(cc2)CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: MTACWIVLLGYNCN-PPVYVLOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.87, ALogP 3.35, HBA 8, HBD 5, PSA 145.86, QED 0.28
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: SZQXWWGPBYKSPP-PAXAMTNXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.68, ALogP 1.71, HBA 6, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CCCC(CC1(C(=O)NC2(CO)CCCC2)CCCC1)C(=O)O
InChIKey: JSODVEKNFWAJKD-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.45, ALogP 2.86, HBA 3, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCC(CC1(C(=O)Nc2cn(CC)nn2)CCCC1)C(=O)O
InChIKey: CFNUIOLAENRJAW-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 322.41, ALogP 2.69, HBA 5, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(Br)cccc43)C(F)(F)F)cc12
InChIKey: GIVISDRWZOTJRD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 525.32, ALogP 5, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3cccc(O)c3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIKey: RUIWVNXOFLUJFK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 448.46, ALogP 2.42, HBA 8, HBD 3, PSA 133.88, QED 0.41
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2c([N+](=O)[O-])cccc21
InChIKey: QPIVWEONKJJPRQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.48, ALogP 4.71, HBA 7, HBD 2, PSA 135.57, QED 0.36
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1
InChIKey: AFLJKKMTBWNZFE-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 286.4, ALogP 2.73, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)O)ccc3N2)c(O)c2cccnc21
InChIKey: PUBSMRRYAFDRFE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.51, ALogP 2.17, HBA 9, HBD 3, PSA 160.18, QED 0.45
Compound (SMILES): CCCC(CC1(C(=O)N[C@H]2CC[C@@H](C(N)=O)CC2)CCCC1)C(=O)O
InChIKey: OLJFAUHUGYPHKD-LNKTZMHHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.48, ALogP 2.6, HBA 3, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): CCCC(CC1(C(=O)N[C@H](C)c2ccccc2)CCCC1)C(=O)O
InChIKey: SHLVYFJZGOGWOK-LDCVWXEPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.46, ALogP 4.32, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CCCC(CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: WRLJDWUKTUNXCU-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.49, ALogP 3.08, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c3cccc4[N+](=O)[O-])C(F)(F)F)cc12
InChIKey: BFPGMZNBQDECJA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 491.42, ALogP 4.15, HBA 7, HBD 2, PSA 135.57, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)=N2
InChIKey: SXYSELLEJCRTPX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.49, ALogP 2.83, HBA 7, HBD 2, PSA 113.65, QED 0.5
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccc(F)cc32)CC1
InChIKey: LVISCEAMAYEIOJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.81, ALogP 3.91, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2cc([N+](=O)[O-])ccc21
InChIKey: YEKRNFSCNXCMCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.48, ALogP 4.71, HBA 7, HBD 2, PSA 135.57, QED 0.36
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cccnc21
InChIKey: JYAGCEZVPMLYGB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.47, ALogP 2.41, HBA 8, HBD 3, PSA 133.88, QED 0.54
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1
InChIKey: CXDMUUBLDHSHNL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): CCCCC(CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: OELJYWODVDGDGG-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.49, ALogP 3.88, HBA 5, HBD 2, PSA 92.18, QED 0.7
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: AFFLBRXMACQRSP-FMUXCGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 574.81, ALogP 2.21, HBA 8, HBD 5, PSA 145.86, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIKey: YVEYBTMFDSNOKH-JVJLKXRTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.75, ALogP 1.04, HBA 7, HBD 5, PSA 136.63, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: MLBYOWASRACYDH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.52, ALogP 3.94, HBA 6, HBD 4, PSA 128.18, QED 0.48
Compound (SMILES): Cc1oc2ccc(N3C[C@]4(CN5CCC4CC5)OC3=O)cc2c1C
InChIKey: CLZGMKCVZCUFQE-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.4, ALogP 3.47, HBA 4, HBD 0, PSA 45.92, QED 0.8
Compound (SMILES): C1CNCCN1
InChIKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 86.14, ALogP -0.82, HBA 2, HBD 2, PSA 24.06, QED 0.4
Compound (SMILES): CCCC(CC1(C(=O)NC2Cc3ccccc3C2)CCCC1)C(=O)O
InChIKey: IJMNLPIVXCSBRI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 343.47, ALogP 3.72, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: YJVFQVDWQUJXRE-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity to chymotrypsin
Measurement: Ki = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.59, ALogP 3.94, HBA 8, HBD 1, PSA 108.27, QED 0.35
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4cc([N+](=O)[O-])ccc43)C(F)(F)F)cc12
InChIKey: VUBJMTZAKOQLNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 491.42, ALogP 4.15, HBA 7, HBD 2, PSA 135.57, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC
InChIKey: XGCKHIOYCGKJPR-BJLIEENSSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibition of complement C3
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1599.86
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: KSDNMEGNCSHTNC-MZUDAGKNSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibition of complement C3
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1634.84
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: ZTPZPGGQKAOPSL-ULRAUGTQSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibition of complement C3
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1648.87
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4cccc(F)c43)C(F)(F)F)cc12
InChIKey: WXXUKRKMEGOASI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 464.42, ALogP 4.38, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): CCC1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccc([N+](=O)[O-])cc21
InChIKey: OWAUSXIFTVKJHO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 519.48, ALogP 4.71, HBA 7, HBD 2, PSA 135.57, QED 0.36
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3cc(F)ccc32)CC1
InChIKey: NBMDNUKKIXJADO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 345.81, ALogP 3.91, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CCCOc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2
InChIKey: VSASKSJBZMWMNN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 470.55, ALogP 3.31, HBA 8, HBD 2, PSA 122.88, QED 0.55
Compound (SMILES): CCCC(CC1(C(=O)N[C@H]2CC[C@@H](C(=O)N(C)C)CC2)CCCC1)C(=O)O
InChIKey: BFHMTMVYWRPPAG-KXOWAINCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.53, ALogP 3.2, HBA 3, HBD 2, PSA 86.71, QED 0.68
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIKey: VYXXFBVJGVSFAC-DIZVHYTASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.77, ALogP 1.43, HBA 7, HBD 5, PSA 136.63, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSCCCCCCSC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
InChIKey: WXFJCFOXVBDBRG-NQOGSSOHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 546.8, ALogP 1.82, HBA 7, HBD 5, PSA 136.63, QED 0.29
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: PYMAUABSKWWTGR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.51, ALogP 4.67, HBA 6, HBD 4, PSA 128.18, QED 0.33
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1
InChIKey: YNAITOPHNFDVOT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to urokinase
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 538.58, ALogP 4.08, HBA 8, HBD 1, PSA 108.27, QED 0.33
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: BMVXBVREUULMTM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.45, ALogP 4.41, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3cccc(Br)c3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIKey: CFBIVXQQMNLCQX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 511.36, ALogP 3.47, HBA 7, HBD 2, PSA 113.65, QED 0.44
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(Cc3ccccc3)s2)CCCC1)C(=O)O
InChIKey: WTCGLJIGRQNVRC-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.53, ALogP 4.52, HBA 5, HBD 2, PSA 92.18, QED 0.64
Compound (SMILES): CCCC(CC1(C(=O)NC2CCCC(C(=O)N(C)C)C2)CCCC1)C(=O)O
InChIKey: DXFWFDIVNNUBBJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 380.53, ALogP 3.2, HBA 3, HBD 2, PSA 86.71, QED 0.68
Compound (SMILES): CCCC(CC1(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CCCC1)C(=O)O
InChIKey: VVKKOYPFDLPBSF-GFOWMXPYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 386.54, ALogP 3.83, HBA 3, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIKey: AFFLBRXMACQRSP-HZNHDJAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 574.81, ALogP 2.21, HBA 8, HBD 5, PSA 145.86, QED 0.22
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Cc3cccnc3)cc2)c(COCc2ccccc2)n1
InChIKey: MFCPBMNBYFSYKR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.51, ALogP 3.6, HBA 7, HBD 3, PSA 129.04, QED 0.38
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)c3ccsc3)cc2)c(COCc2ccccc2)n1
InChIKey: WMIRSHGNCSPTIB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.52, ALogP 4.34, HBA 7, HBD 3, PSA 116.15, QED 0.4
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)NCCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: LGGIVTCQXBEAOP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.56, ALogP 4.39, HBA 6, HBD 4, PSA 128.18, QED 0.29
Compound (SMILES): CCC[C@H](CC1(C(=O)Nc2nnc(C)s2)CCCC1)C(=O)O
InChIKey: FEIWTOVFMGPLGF-LLVKDONJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 325.43, ALogP 3.24, HBA 5, HBD 2, PSA 92.18, QED 0.8
Compound (SMILES): CCC[C@H](CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: FWXXCSISWQQOGS-LLVKDONJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of rabbit NEP
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(Cl)cccc43)C(F)(F)F)cc12
InChIKey: AFAYAMYPKWRICU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as ability to antagonize dexamethasone-induced MMTV luciferase reporter gene transactivation in human A549 cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.87, ALogP 4.89, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): CCCC(CC1(C(=O)Nc2nnc(CC3CC3)s2)CCCC1)C(=O)O
InChIKey: OQFRYNRNDUZGLA-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.5, ALogP 3.88, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: BJCKKLXERBMNHP-MOSHPQCFSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 53997 nM (pChEMBL 4.269999980926514)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3)cc2)c(COCc2ccccc2)n1
InChIKey: JBHLOEIRCPTUBB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of [125I]ghrelin binding to GHS receptor in CHO-K cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.55, ALogP 4.27, HBA 7, HBD 3, PSA 116.15, QED 0.37
Compound (SMILES): Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3Br)cc2)c(COCc2ccccc2)n1
InChIKey: UXTOJBWHLPSCPP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 524.44, ALogP 5.03, HBA 7, HBD 3, PSA 116.15, QED 0.3
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1
InChIKey: SCKYRAXSEDYPSA-UHFFFAOYSA-N
Target: Deoxyhypusine hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BU89
Assay: Inhibition of DOHH (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): CCCC(CC1(C(=O)NCc2ccc3c(c2)OCO3)CCCC1)C(=O)O
InChIKey: AWKDTQNBJJUGCQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of dog NEP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.44, ALogP 3.48, HBA 4, HBD 2, PSA 84.86, QED 0.74