lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1
InChIKey: NKJJSGYHJDTRAX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.55, ALogP 5.35, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: WVGGRDFFTPHRGU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.55, ALogP 5.06, HBA 4, HBD 2, PSA 46.94, QED 0.63
Compound (SMILES): O=C(Nc1cccc2cnccc12)OCc1ccc(Cl)cc1
InChIKey: ASTMACHBRNYCGW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.76, ALogP 4.64, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(Nc1cccc2cnccc12)OCc1ccc(Br)cc1
InChIKey: ZMLIVZZAOUBPPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 357.21, ALogP 4.75, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc(/C=C(\C)C(O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: VTPCPBBVWDRRAV-XYOKQWHBSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 3.56, HBA 6, HBD 2, PSA 77.38, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ZUJYERMUJVVLER-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.52, ALogP 2.73, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): O=C(CCC1CCCC1)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O
InChIKey: SREFUMFXKRBCDM-HKWRFOASSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 505.35, ALogP 5.6, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: OAKPWEUQDVLTCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase wild-type (RT wt)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 475.18, ALogP 0.43, HBA 12, HBD 5, PSA 238.67, QED 0.33
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(CCCc2ccccc2)nc2ccccc12
InChIKey: SXEHJDDWYPCNHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.6, ALogP 5.73, HBA 4, HBD 1, PSA 41.05, QED 0.42
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)C1CC2CCC1C2
InChIKey: MBUUSJATYBXYKY-MOSHPQCFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.34, ALogP 5.22, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1
InChIKey: HIVBATDUVFEJFZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity for human Urotensin 2 receptor
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.83, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCC(=O)N[C@@H](CCc1ccccc1)C(=O)NCCCNCCCCNCCCN
InChIKey: RSEXFRQQJHVYPG-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 433.64, ALogP 1.72, HBA 5, HBD 5, PSA 108.28, QED 0.21
Compound (SMILES): Cc1cc(C)n(-c2ccc(Sc3cccc(C4(C(N)=O)CCOCC4)c3)cc2)n1
InChIKey: PKZVVJIZKBXENS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase mediated LTB4 synthesis in A-23187 simulated human whole blood
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.54, ALogP 4.17, HBA 5, HBD 1, PSA 70.14, QED 0.69
Compound (SMILES): CCc1ccccc1Oc1ccc(/C=C(\NC(=O)CCC2CCCC2)C(=O)O)cc1
InChIKey: XWZZKRPLJFIGSJ-XLNRJJMWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.51, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1[N+](=O)[O-]
InChIKey: TYHIPEJQVKIDKD-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): CC(=O)c1ccc2ccc(C)cc2c1
InChIKey: BKIDFNNNXAJZLV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 184.24, ALogP 3.35, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): COc1ccc2c(c1F)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: SCAUNTSWSFGRQG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.45, ALogP 3.96, HBA 6, HBD 1, PSA 87.21, QED 0.6
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GWKZBCSXCDIJEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human recombinant acetylcholinesterase
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.76, ALogP 6.92, HBA 5, HBD 2, PSA 54.02, QED 0.24
Compound (SMILES): CC(C)N1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: YLNWZYQQSWHFOP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 443.59, ALogP 4.78, HBA 5, HBD 2, PSA 50.18, QED 0.61
Compound (SMILES): NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FPBUGSBZFOFWAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against human recombinant acetylcholinesterase
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 289.81, ALogP 3.53, HBA 3, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NCCC3)cc1
InChIKey: NIHRJDMPSWVCEM-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 334.46, ALogP 4.99, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JOSIKCKIOOITNP-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.51, ALogP 2.76, HBA 4, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): NNC(=O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: LMMHWFOHJBICHS-RGEXLXHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.31, ALogP 4, HBA 4, HBD 3, PSA 93.45, QED 0.23
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(COc2cccc(Cl)c2)n1
InChIKey: RERWLHKGYQCJGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.93, ALogP 4.63, HBA 5, HBD 1, PSA 50.28, QED 0.62
Compound (SMILES): Cc1nccc2ccccc12
InChIKey: PBYMYAJONQZORL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDNVUDRWHBFBKO-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.44, ALogP 2.61, HBA 8, HBD 0, PSA 109.11, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1cc(F)cc(N2CCOCC2)c1
InChIKey: WDYHPKURZUGMIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of extracellular signal-regulated kinase 1 (ERK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.89, ALogP 4.54, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): CO/C(=C\c1ccc(OC)c(O)c1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: FNILUMSXQRNRNV-SXGWCWSVSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.39, ALogP 3.3, HBA 7, HBD 1, PSA 83.45, QED 0.43
Compound (SMILES): Cc1ccc2c(c1F)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: DBYNZDLOIRGYTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.45, ALogP 4.26, HBA 5, HBD 1, PSA 77.98, QED 0.6
Compound (SMILES): COC(=O)C1=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C
InChIKey: FQPFAKLWYQMQER-DZQZDKHXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 474.51, ALogP 3.28, HBA 9, HBD 0, PSA 118.34, QED 0.48
Compound (SMILES): Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: JJRHZGGFNFBSQM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 469.63, ALogP 5.31, HBA 5, HBD 2, PSA 50.18, QED 0.54
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: MTHZQNMVJGFKRT-AREMUKBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 589.59, ALogP 5.39, HBA 6, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCCF
InChIKey: KDEFFRZENHEKTD-AREMUKBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 607.58, ALogP 5.34, HBA 6, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cccc(F)c2)CCCCC1
InChIKey: DXBXXRSYTKEJHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma-secretase as amyloid peptide production in SH-SY5Y cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.86, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3cccnc3c2)cc1
InChIKey: DVQXSZAZWBIEPK-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 330.43, ALogP 5.18, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCOC(=O)CC/C(=C\C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)(C)C)cc1
InChIKey: BQVRRSBEEJDHHY-KNTRCKAVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.54, ALogP 5.12, HBA 5, HBD 1, PSA 73.86, QED 0.48
Compound (SMILES): CN(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: HSMWDLAIQGCRBD-AREMUKBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity at melanocortin-1 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 588.61, ALogP 4.92, HBA 5, HBD 2, PSA 67.92, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)N1CCCC1
InChIKey: VFJOTTZGMDRNPT-MUUNZHRXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity at melanocortin-1 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 614.64, ALogP 5.45, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BPPMFSSMTHXNCA-RMKNXTFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.34, ALogP 3.42, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: CHBUIMMDJBMLEL-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 309.37, ALogP 3.67, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SYPFWCALJLWHML-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.52, ALogP 2.73, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): O=C(NC1C=CC=CN1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: JJXWIXOUYRXGJG-NCYQSSKLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 426.58, ALogP 3.94, HBA 3, HBD 3, PSA 56.4, QED 0.65
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: PISLVZAGNHHXMO-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: ZBPFLJAYZMFHIN-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.63, ALogP 7.45, HBA 2, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: HEXTXRMVMKIBQR-RZPFDVGOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): CC(C)Oc1cc(OCC2CCCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: USRNBFWZDFSKIX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.46, ALogP 4.39, HBA 5, HBD 2, PSA 97.75, QED 0.68
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.6
Compound (SMILES): Oc1cc(Cl)c([C@@H]2N=CN[C@@H]2c2ccc(OCCN3CCCCC3)cc2Cl)c(Cl)c1
InChIKey: IOMUFHNCTKDSQD-YADHBBJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effective concentration against estrogen receptor alpha of MCF-7-2a cells
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.81, ALogP 5.63, HBA 5, HBD 2, PSA 57.09, QED 0.58
Compound (SMILES): Cc1ccc(CCNCC(c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: AGVWRUHDPWHVJF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 442.65, ALogP 4.76, HBA 4, HBD 1, PSA 21.75, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(CNC(=O)Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: JGHYIGXKJCLQEC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.65, ALogP 5.21, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CCN(CC)CCCCNc1nccc(OCc2ccc(Cl)cc2Cl)n1
InChIKey: PUVNGHQGFNFOBA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.35, ALogP 4.9, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): C(=C1c2ccccc2-c2ccccc21)c1cccnc1
InChIKey: BLCSWOVDOADBOW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 255.32, ALogP 4.65, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): C(=C(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: GOQNCJGTIMHWGO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 257.34, ALogP 4.67, HBA 1, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCC(c2ccc(-c3ccccc3)cc2)N2CCN(C3CCCCC3)CC2)c1
InChIKey: DDHJYTODSBZYIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 510.73, ALogP 6.78, HBA 3, HBD 2, PSA 47.61, QED 0.37
Compound (SMILES): Fc1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: OAXHARGKPSNZFZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.59, ALogP 5.67, HBA 3, HBD 1, PSA 18.51, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccc4Cl)c3)o2)c1
InChIKey: VDHBAAXTLJWVLI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 468.96, ALogP 6.21, HBA 6, HBD 1, PSA 81.43, QED 0.35
Compound (SMILES): CN1CCN(C(CNC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(N(C)C)cc2)CC1
InChIKey: XNJGILYAIUVILP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 450.41, ALogP 4.17, HBA 4, HBD 2, PSA 50.85, QED 0.69
Compound (SMILES): COc1ccc(C(CNCCc2cc(C)cc(C)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: XAIQPFDJGIZCFB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.68, ALogP 5.14, HBA 4, HBD 1, PSA 27.74, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(Cl)cc3)o2)c1
InChIKey: ZAEZEADQIGFKLO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 392.86, ALogP 4.54, HBA 6, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: BLKAFNSEWMLWRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 488.6, ALogP 5.83, HBA 3, HBD 2, PSA 47.61, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: SKFPWOHYDHHLKH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 518.79, ALogP 7.09, HBA 3, HBD 2, PSA 47.61, QED 0.43
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)cc2c1N(C(C)=O)C(C)(C)CC2(C)c1ccccc1
InChIKey: MZFKNJKCVTUDFM-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.66, ALogP 7.46, HBA 3, HBD 1, PSA 58.64, QED 0.3
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CNC3CC3)cc2)CC1
InChIKey: JBDUQNRNGIRPJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 288.44, ALogP 3.19, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)cc2C[C@H]3C1C5
InChIKey: UYVJZQXUZSFCBU-BZVPYYLYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)C3Cc4cccc5c4C2(CCN3CC2CC2)C1O5
InChIKey: GJFLZGCDXSDABO-JXOQWRPTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 443.59, ALogP 4.48, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: AUNHRXZPYDMERZ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 488.63, ALogP 7.45, HBA 2, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): CC(CO)N1CCC(Oc2ccc(C#N)cc2)CC1
InChIKey: KTXJUWSJXFIXHL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 260.34, ALogP 1.78, HBA 4, HBD 1, PSA 56.49, QED 0.9
Compound (SMILES): O=C(S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1)c1ccccc1
InChIKey: UZHWIRWAHWQBBD-VQTJNVASSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 by RIA
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.56, ALogP 5.61, HBA 7, HBD 0, PSA 74.3, QED 0.35
Compound (SMILES): O=C(Nc1cccc(F)c1C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: MUCVEZAGZUMXAG-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 351.33, ALogP 4.57, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): Cc1ccc(CCNCC(c2ccccc2)N2CCN(C)CC2)cc1
InChIKey: DCIFHYZQBNVLIP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 337.51, ALogP 3.12, HBA 3, HBD 1, PSA 18.51, QED 0.78
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C
InChIKey: ZGMMCFCEPYTSLI-LICLKQGHSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  22527 nM (pChEMBL 4.646999835968018)
Descriptors: MW 423.43, ALogP 2.64, HBA 7, HBD 3, PSA 130.23, QED 0.5
Compound (SMILES): COc1ccc(C(CNC(=O)Nc2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: JOZOHPBCAIWMKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 504.6, ALogP 5.53, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): COc1ccccc1CC(=O)NCC(c1ccc(C(C)(C)C)cc1)N1CCN(c2ccccc2)CC1
InChIKey: XHUQLKYVIKLURC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.67, ALogP 5.21, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: WLUDJBASYYHRDC-WQLSENKSSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: GQENGHZHJWXFLG-XYOKQWHBSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): CC(C)CC(CNC(=O)Nc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: SCDAAZYFMZOQMT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.03, ALogP 4.83, HBA 3, HBD 2, PSA 47.61, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(C(CNC(=O)Nc2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: WVCVAYYNQLGCHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 530.68, ALogP 6.82, HBA 3, HBD 2, PSA 47.61, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(F)cc3)o2)c1
InChIKey: QKSJQFXYMMEPRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.41, ALogP 4.03, HBA 6, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): COc1ccccc1CCNCC(c1ccc(C(C)(C)C)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: VFCMCYWFSLNPDX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 477.74, ALogP 5.82, HBA 4, HBD 1, PSA 27.74, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)NCC(c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: OMRQJXNDCQSFIT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 436.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.67
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CNc3ccccc3)cc2)CC1
InChIKey: LBIHKNJGZIBWIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 324.47, ALogP 4.55, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)NC(C)C)cc2)c1-c1ccccc1
InChIKey: JOWURAUWDXAHSR-SFQUDFHCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 452.55, ALogP 6.5, HBA 4, HBD 2, PSA 71.45, QED 0.31
Compound (SMILES): CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2
InChIKey: DBPFGWTUHBQYTM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): COC(=O)c1cc(Cl)cc2c1N[S+]([O-])S2
InChIKey: PLAIAIKZKCZEQF-UHFFFAOYSA-N
Target: Serpin H1 (SINGLE PROTEIN), Homo sapiens
UniProt: P50454
Assay: Inhibitory concentration against Hsp47 collagen chaperone in turbidity assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 263.73, ALogP 2.22, HBA 5, HBD 1, PSA 61.39, QED 0.48
Compound (SMILES): Cc1cc(C(=O)CSc2nc(O)c(C#N)c(-c3cccs3)n2)ccc1Cl
InChIKey: SRKGVOUOXSXNFL-UHFFFAOYSA-N
Target: Serpin H1 (SINGLE PROTEIN), Homo sapiens
UniProt: P50454
Assay: Inhibitory concentration against Hsp47 collagen chaperone in turbidity assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.9, ALogP 4.72, HBA 7, HBD 1, PSA 86.87, QED 0.38
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)nc1
InChIKey: KFAUSDFSAUFPEI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 3.61, HBA 4, HBD 2, PSA 88.52, QED 0.71
Compound (SMILES): CCC(C)N1CCC(Oc2ccc(C#N)cc2)CC1
InChIKey: BLNVJRWTPRIKLO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 258.37, ALogP 3.2, HBA 3, HBD 0, PSA 36.26, QED 0.83
Compound (SMILES): CCC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RDLLXEJCWOIDDT-PQSSAAROSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 908.15, ALogP 3.23, HBA 9, HBD 9, PSA 289.21, QED 0.05
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(N2CCN3CCCCC3C2)cc1
InChIKey: ZGHFWBDHZZKWSI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.6, ALogP 5.22, HBA 4, HBD 1, PSA 29.95, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4cccs4)c3)o2)c1
InChIKey: KOJNZGHIASJHCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.55, ALogP 5.62, HBA 7, HBD 1, PSA 81.43, QED 0.4
Compound (SMILES): CC(C)CC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(C2CCCCC2)CC1
InChIKey: HVOZQNDFLSATHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 455.47, ALogP 5.48, HBA 3, HBD 2, PSA 47.61, QED 0.57
Compound (SMILES): COc1ccc(CCNCC(c2ccc(C(C)(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: XAPNZZKLQLISLW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 471.69, ALogP 5.69, HBA 4, HBD 1, PSA 27.74, QED 0.41
Compound (SMILES): O=C(Nc1cccc(O)c1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1
InChIKey: KKXSDSWMIHFYQS-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.44, ALogP 5.8, HBA 4, HBD 3, PSA 95.86, QED 0.36
Compound (SMILES): O=C(NCC(c1ccccc1)N1CCN(C2CCCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: NAQUXUSUTYLYRW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 475.46, ALogP 5.81, HBA 3, HBD 2, PSA 47.61, QED 0.55
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(COc2cccc(OC)c2)n1
InChIKey: GOQPLPSWRYTXRJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.51, ALogP 3.99, HBA 6, HBD 1, PSA 59.51, QED 0.61
Compound (SMILES): CN(C)c1ccc(NC(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: HEEKPFDTRBATOX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 505.75, ALogP 5.86, HBA 4, HBD 2, PSA 50.85, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-n2cncn2)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: QAZWZNQUFOFJJZ-VMODYCNZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 490.63, ALogP 5.04, HBA 5, HBD 2, PSA 75.08, QED 0.49
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)nc1
InChIKey: WTQUFLCBZNLWEN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 382.8, ALogP 4.26, HBA 4, HBD 2, PSA 88.52, QED 0.66
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1
InChIKey: GDIONXWSZRJUGV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.48, ALogP 5.19, HBA 5, HBD 2, PSA 97.75, QED 0.36
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2cccc(/C=C/C(=O)O)c2)c1-c1ccccc1
InChIKey: OFUCLUDWVJQMNY-SDNWHVSQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.46, ALogP 6.06, HBA 4, HBD 2, PSA 79.65, QED 0.38
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)Nc3ccccc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: NQDJRZFOTQSMOA-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 427.55, ALogP 6.17, HBA 2, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]1(O)CC1c2ccccc2NC1C3
InChIKey: IHRCRJPSYSWXEH-FKLDJIBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.5, ALogP 3, HBA 5, HBD 3, PSA 64.96, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cccc2ncccc12
InChIKey: AZCFQZKBMHXEIT-SDNWHVSQSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1cccc2ncccc12
InChIKey: AZCFQZKBMHXEIT-KAMYIIQDSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Fc1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: NITHQGQKKAWDKI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.54, ALogP 5.54, HBA 3, HBD 1, PSA 18.51, QED 0.34
Compound (SMILES): COc1ccccc1CC(=O)NCC(c1ccccc1OC)N1CCN(c2ccccc2)CC1
InChIKey: TVFLYDDJEYBYQR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.59, ALogP 3.93, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4cncn4C)c3)o2)c1
InChIKey: PQZKVWILKSYPCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.51, ALogP 4.29, HBA 8, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): CCCC(c1ccccc1)N(CCC)c1nc(-c2cc(OC)c(OC)cc2Cl)n(C)n1
InChIKey: HKCQVNFUVMJATG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.99, ALogP 5.91, HBA 6, HBD 0, PSA 52.41, QED 0.39
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(OCc2ccc(Cl)cc2Cl)n1
InChIKey: FIEYDSBFYWCKJU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.38, ALogP 5.28, HBA 5, HBD 1, PSA 50.28, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(O)c(NC(=O)c3ccccc3F)c2)cc1O)c1ccccc1F
InChIKey: PHYCHQQRJUZTGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.46, ALogP 5.47, HBA 4, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1cccc(Nc2ncc(-c3ccccc3)o2)c1
InChIKey: ZSUBOTGCWWCVOR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 328.39, ALogP 3.88, HBA 5, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): Cc1cccc(Nc2ncc(-c3ccccc3)o2)c1
InChIKey: XLGKHWGSIZWZNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 250.3, ALogP 4.39, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)Cc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: YIZWWKPQHCWRFE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 510.6, ALogP 4.99, HBA 4, HBD 1, PSA 38.82, QED 0.46
Compound (SMILES): COc1ccccc1C(CNC(=O)Nc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: VOASLAVXWXEXCG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 454.59, ALogP 4.65, HBA 4, HBD 2, PSA 56.84, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccncc1)CC2
InChIKey: JRWJGUYEZHCVMC-PTNGSMBKSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 221.3, ALogP 3.88, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CC/C2=C\c1cncs1
InChIKey: YBVSJXCRZPLUNH-YRNVUSSQSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 243.33, ALogP 3.64, HBA 3, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3)nc2c1
InChIKey: DPMHKWDGDZUJNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.27, ALogP 4.89, HBA 3, HBD 3, PSA 100.87, QED 0.43