lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: UITZSWYAMHHKPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 383.84, ALogP 3.34, HBA 7, HBD 3, PSA 96.76, QED 0.54
Compound (SMILES): COc1cccc2c1[C@H](c1ccccc1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: VGGHHCZNCHDRRO-VFNWGFHPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.45, ALogP 2.14, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VWJROAKOISAIRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.41, ALogP 2.2, HBA 7, HBD 1, PSA 130.35, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(Cl)c(CCl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HGDANNJQRKVLNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.3, ALogP 3.89, HBA 4, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(CCl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZMLUOAZYIYQODN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.85, ALogP 3.23, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(Cl)c(CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FJVRXFGIYNHBIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 422.85, ALogP 2.86, HBA 7, HBD 1, PSA 130.35, QED 0.48
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)OCCCCO[N+](=O)[O-]
InChIKey: YIIBICVDALWFPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 297.26, ALogP 1.76, HBA 7, HBD 0, PSA 104.97, QED 0.24
Compound (SMILES): CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: RBSXDYUYROTACT-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 2.76, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CC(C)(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: UXUBZHCLIWMLLZ-FQEVSTJZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 2.93, HBA 6, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CC4)n[nH]c3c2)c1
InChIKey: OXWUJGZFQZCUPU-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 2.51, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CCC4)n[nH]c3c2)c1
InChIKey: VTBFNPMSMPHALX-NRFANRHFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 2.9, HBA 6, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C(F)(F)F)n[nH]c3c2)c1
InChIKey: YVTXEXNEHZPROY-KRWDZBQOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 458.46, ALogP 2.66, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(-c4ccccc4)n[nH]c3c2)c1
InChIKey: MTIGDZMXGQUPQH-QHCPKHFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 3.3, HBA 6, HBD 4, PSA 116.34, QED 0.27
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(CO)n[nH]c3c2)c1
InChIKey: GORSCQUEQDKPEB-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.49, ALogP 1.13, HBA 7, HBD 5, PSA 136.57, QED 0.31
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIKey: RNOXGLRIZIHGIA-LWMFVPLKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 556.11, ALogP 7.24, HBA 5, HBD 0, PSA 54.9, QED 0.22
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCNCC3)cc1)C2c1ccc(Cl)cc1
InChIKey: NCDHHXTYFKEITD-LWMFVPLKSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 562.15, ALogP 6.64, HBA 5, HBD 1, PSA 54.04, QED 0.32
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N)CC3)cc1)C2c1ccc(Cl)cc1
InChIKey: NKIPMVCPPOTZLF-TWZRQJNISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 576.18, ALogP 7.16, HBA 5, HBD 1, PSA 68.03, QED 0.29
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)cc1)[C@H]2c1ccc(Cl)cc1
InChIKey: IXFIHZIZFSCBSU-UVAXCULCSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 52510 nM (pChEMBL 4.28000020980835)
Descriptors: MW 604.24, ALogP 7.76, HBA 5, HBD 0, PSA 45.25, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)cc1)C(=O)C2
InChIKey: USOMPACWXVKBTM-NYRHXDHDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 590.21, ALogP 7.37, HBA 5, HBD 0, PSA 45.25, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccc(Br)cc3F)c2c1)NO
InChIKey: DFKQAHYOXDWTAQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 15.46 nM (pChEMBL 7.809999942779541)
Descriptors: MW 503.37, ALogP 5.66, HBA 5, HBD 4, PSA 103.35, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3cccc(Cl)c3F)c2c1)NO
InChIKey: LYWPEQFLYUJPIU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 17.47 nM (pChEMBL 7.760000228881836)
Descriptors: MW 458.92, ALogP 5.56, HBA 5, HBD 4, PSA 103.35, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIKey: DHMRFGYKNXQOFG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 420.51, ALogP 5.07, HBA 5, HBD 4, PSA 103.35, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccc4ccccc4c3)c2c1)NO
InChIKey: HUKJAHRJEYMMCE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.55, ALogP 5.92, HBA 5, HBD 4, PSA 103.35, QED 0.13
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)c(F)c1
InChIKey: QLJIGRZNVRDVNW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 35.41 nM (pChEMBL 7.449999809265137)
Descriptors: MW 438.5, ALogP 5.21, HBA 5, HBD 4, PSA 103.35, QED 0.2
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)c(Cl)c1
InChIKey: IJGUAWCQKOESOS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 19.49 nM (pChEMBL 7.710000038146973)
Descriptors: MW 454.96, ALogP 5.72, HBA 5, HBD 4, PSA 103.35, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)c(Br)c1
InChIKey: QNXRAIMDOJFMKD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 17.63 nM (pChEMBL 7.75)
Descriptors: MW 499.41, ALogP 5.83, HBA 5, HBD 4, PSA 103.35, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccccc3F)c2c1)NO
InChIKey: AGZGHJKLKCIIAU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 18.88 nM (pChEMBL 7.71999979019165)
Descriptors: MW 424.48, ALogP 4.9, HBA 5, HBD 4, PSA 103.35, QED 0.21
Compound (SMILES): COCCN(CCOC)c1nccc2ccc(NC(=O)CCCCCCC(=O)NO)cc12
InChIKey: DQDJACHWFFEAQM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.55, ALogP 3.12, HBA 7, HBD 3, PSA 113.02, QED 0.22
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(N3CCOCC3)c2c1)NO
InChIKey: DTLWMGPSWXSCIY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 40.78 nM (pChEMBL 7.389999866485596)
Descriptors: MW 400.48, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): CC(C)N1CCN(c2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)CC1
InChIKey: KUEFYQRLDVPNAG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.58, ALogP 3.55, HBA 6, HBD 3, PSA 97.8, QED 0.3
Compound (SMILES): COCCCNc1nccc2ccc(NC(=O)CCCCCCC(=O)NO)cc12
InChIKey: MGLLPZGTTQFMEG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 13.95 nM (pChEMBL 7.860000133514404)
Descriptors: MW 402.5, ALogP 3.47, HBA 6, HBD 4, PSA 112.58, QED 0.23
Compound (SMILES): CCCCn1ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc2c1=O
InChIKey: CIMZZSMMMYOQJV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 92.03 nM (pChEMBL 7.039999961853027)
Descriptors: MW 387.48, ALogP 3.59, HBA 5, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): CCN(CC)CCn1ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc2c1=O
InChIKey: ZAKBEXUJXNNGOJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 74.42 nM (pChEMBL 7.130000114440918)
Descriptors: MW 430.55, ALogP 3.13, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(/C=C2\SC(=O)N(CC3CCCCC3)C2=O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: UNVXFKBEOYZFQY-CIASHKIISA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Competitive inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by Cheng-Prusoff plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 761.95, ALogP 2.62, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(N)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: KMBKABLVXRIFIY-ACRUOGEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 using H2N-HK-(Nepsilon-acetyl-lysine)-LM-COOH as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 586.76, ALogP -1.44, HBA 7, HBD 8, PSA 226.64, QED 0.06
Compound (SMILES): CNC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: ZPZZMQJJIONMHU-FKBYEOEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 using H2N-HK-(Nepsilon-acetyl-lysine)-LM-COOH as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 600.79, ALogP -1.18, HBA 7, HBD 8, PSA 212.65, QED 0.06
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: AOPLFGKQFHZAKV-VABKMULXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using CH3CONH-AR-(Nepsilon-succinyl-lysine)-ST-CONH2 as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 658.82, ALogP -1.33, HBA 8, HBD 9, PSA 249.95, QED 0.04
Compound (SMILES): COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1
InChIKey: ACBKFGPDANWBLT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH-R1 expressed in CHO/Galpha16 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.49, ALogP 2.48, HBA 8, HBD 0, PSA 86.55, QED 0.49
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccccc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: ZTVVPWQVJFSRNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 571.08, ALogP 3.48, HBA 8, HBD 2, PSA 153.74, QED 0.36
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: ZOIYKGRBSHHKHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 585.11, ALogP 3.79, HBA 8, HBD 2, PSA 153.74, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: CWLSBWCZNQYTAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 601.11, ALogP 3.49, HBA 9, HBD 2, PSA 162.97, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: FEWNXBXHOAZCSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 589.07, ALogP 3.62, HBA 8, HBD 2, PSA 153.74, QED 0.35
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Cl)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: MHJVDJCHGQODBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 605.53, ALogP 4.14, HBA 8, HBD 2, PSA 153.74, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Br)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: NSAZHLULDCZWGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 649.98, ALogP 4.25, HBA 8, HBD 2, PSA 153.74, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCNC(=O)C4)CC3)cc1)C(=O)C2
InChIKey: BZZYIHQWCXHSMZ-FMSKOOSDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 645.24, ALogP 6.24, HBA 6, HBD 1, PSA 74.35, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIKey: CLRSLRWKONPSRQ-IIPSPAQQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 by TR-FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 659.27, ALogP 6.58, HBA 6, HBD 0, PSA 65.56, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)nc1)C(=O)C2
InChIKey: VZDNISKFMYZWGF-YFMCWZQFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 660.26, ALogP 5.98, HBA 7, HBD 0, PSA 78.45, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2
InChIKey: QCZBNRNLGNLUDF-YFMCWZQFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 660.26, ALogP 5.98, HBA 7, HBD 0, PSA 78.45, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1cnc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2
InChIKey: PNRKMBJQIFDKIH-BXKNEMSHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 661.25, ALogP 5.37, HBA 8, HBD 0, PSA 91.34, QED 0.3
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: TVKPENPJQKTJFK-SHVRLUCGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UGCVFPDHWYSLQL-UKBISLOHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: RVVLJWZWXHPMLS-BSIOEMLPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QVPIOQKSNXBTRY-SKIPEOATSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QMZLXRZBBXPTOQ-UKBISLOHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: FRHMEXCWIHUKBH-XSBZVKHOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JQBPGTIPRHEONU-VVPYAFNRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1144.39
Compound (SMILES): Cc1cc2c(ccc3c(=O)cc(-c4ccccc4)oc32)o1
InChIKey: MTUMFLJDHUBKMO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 276.29, ALogP 4.51, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): Cc1cc2c(cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1
InChIKey: ATEBPIVIGFANOA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 292.29, ALogP 4.22, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1ncccc12
InChIKey: YNIIBMCFSBFPNP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 273.29, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.49
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCO3
InChIKey: GBOIYIBKDOOVMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C=CCO3
InChIKey: ANLRONCIIBPOAX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): Cc1c(-c2ccccc2)c2ccc3c(c2oc1=O)C=CCO3
InChIKey: VLTRARVGWBVWFI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 290.32, ALogP 4.17, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): Cc1cc(=O)oc2c3c(ccc12)OCC=C3
InChIKey: DITYIHNYZJISTQ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 214.22, ALogP 2.51, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc3c(c2o1)C=CCO3
InChIKey: KFTQGCAPOXTSAY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 268.19, ALogP 3.22, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): Cc1cc2c(ccc3c(-c4ccccc4)cc(=O)oc32)o1
InChIKey: SKHRKSXWAXSFQB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.29, ALogP 4.51, HBA 3, HBD 0, PSA 43.35, QED 0.48
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: YLBJUQRSGWIVKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 457.94, ALogP 3.18, HBA 6, HBD 1, PSA 110.65, QED 0.65
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: QBJTZMHQYSXLMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 471.97, ALogP 3.49, HBA 6, HBD 1, PSA 110.65, QED 0.63
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: NXBWJJHYCRESQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 487.97, ALogP 3.19, HBA 7, HBD 1, PSA 119.88, QED 0.59
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: NGIOVWXTQBULOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 475.93, ALogP 3.32, HBA 6, HBD 1, PSA 110.65, QED 0.62
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: ZQMHJCVLFXYNOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 492.39, ALogP 3.83, HBA 6, HBD 1, PSA 110.65, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: UVMGQWWSRIRLSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 536.84, ALogP 3.94, HBA 6, HBD 1, PSA 110.65, QED 0.54
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RHAKBYCTYSBWIE-QWZNMBRFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonist activity at endothelin A receptor in Wistar rat thoracic aorta strips assessed as inhibition of ET1-induced vasoconstriction preincubated for 5 mins followed by ET1 addition
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 632.84, ALogP 8.09, HBA 6, HBD 3, PSA 121.13, QED 0.13
Compound (SMILES): Cc1cc2c(ccc3c(-c4ccccc4)c(C)c(=O)oc32)o1
InChIKey: BTBAJGJFDBJCFW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 290.32, ALogP 4.82, HBA 3, HBD 0, PSA 43.35, QED 0.47
Compound (SMILES): Cc1cc2c(ccc3c(C(F)(F)F)cc(=O)oc32)o1
InChIKey: KHCORNAUXGFUIC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 268.19, ALogP 3.87, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): Cc1cc(=O)oc2c1ccc1ncccc12
InChIKey: ZBOZYJCZYHYHMH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 211.22, ALogP 2.65, HBA 3, HBD 0, PSA 43.1, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc3c(c2o1)OCO3
InChIKey: DIINFHPVARLJSL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): COc1cc([C@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O
InChIKey: GMXMKSFJQLFOSO-HKKFXGGESA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 344.41, ALogP 4.2, HBA 5, HBD 2, PSA 68.15, QED 0.87
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CNRVYOXTSZKBON-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 316.5 nM (pChEMBL 6.5)
Descriptors: MW 390.47, ALogP 1.62, HBA 5, HBD 2, PSA 104.97, QED 0.81
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: SBPYCGVXRUWAID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 896.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.44, ALogP 1.62, HBA 5, HBD 2, PSA 104.97, QED 0.84
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: JTGWICNCMKOOBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 394.43, ALogP 1.76, HBA 5, HBD 2, PSA 104.97, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FHBNALWMHNMNKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.88, ALogP 2.28, HBA 5, HBD 2, PSA 104.97, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1
InChIKey: CZGBTWNOFQSMJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.47, ALogP 1.93, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1C
InChIKey: LIXCKEGDQZELHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.49, ALogP 2.24, HBA 5, HBD 2, PSA 104.97, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1
InChIKey: QDLAOZAPTVERME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 406.46, ALogP 1.63, HBA 6, HBD 2, PSA 114.2, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1
InChIKey: YODKCZPCWVRTCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 406.46, ALogP 1.63, HBA 6, HBD 2, PSA 114.2, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccc(Br)cc4)n3)CC2)cc1
InChIKey: STFQQFBHIRCAGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.41, ALogP 2.84, HBA 7, HBD 2, PSA 130.75, QED 0.52
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1
InChIKey: JQMAFZCTLIJFHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 522.51, ALogP 3.1, HBA 7, HBD 2, PSA 130.75, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)cc1
InChIKey: HAPSXOFHRWGPLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 494.53, ALogP 2.83, HBA 8, HBD 2, PSA 143.89, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: RNPDTYBCYKNNMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 311.38, ALogP 2.74, HBA 3, HBD 2, PSA 55.81, QED 0.86
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2)CC1
InChIKey: TYSNQBHFNAIYOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 297.36, ALogP 2.75, HBA 3, HBD 2, PSA 55.81, QED 0.84