lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccncc1
InChIKey: XNSYDSWTCWLVTM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@@H]2Cc2ccccc2)cc1
InChIKey: CKLZDMBNAUWUEQ-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.44, ALogP 3.38, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccccc2)cc1
InChIKey: CKLZDMBNAUWUEQ-OAQYLSRUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.44, ALogP 3.38, HBA 4, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)c2ccccc2N1
InChIKey: NMPXWJSMMNHRED-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant histone deacetylase 8
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.31, ALogP 1.76, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CCCN1CCN(c2cccc(OC)c2)CC1
InChIKey: XSWNCWHBCPRVSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from rat MAO-A receptor expressed in HEK293 cells
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.34, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CCCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: BXDRXWBCUJCURL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]-Ro 41-1049 from MAO-A receptor in rat cerebral cortex
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 234.34, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZCQOSCDABPVAFB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.28, ALogP 6.22, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: HQYWCTNHMZXESG-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor by radioligand binding assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 522.52, ALogP 4.48, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
InChIKey: HBOYIHIXTSNOBN-BQYQJAHWSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to human FP receptor by radioligand binding assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 573.42, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)C2CC2)cc1
InChIKey: YJBKBVOKBCOKHA-ILWGZMRPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 505.64, ALogP 2.52, HBA 6, HBD 3, PSA 130.67, QED 0.45
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)C2CCCCC2)cc1
InChIKey: KDURMCIRQZVMSZ-ZKMPZPQNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 547.72, ALogP 3.69, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1
InChIKey: JUBANRFPTYBEFO-SESVDKBCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 508.64, ALogP 1.84, HBA 6, HBD 3, PSA 133.91, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: SKTUOKAQLMXSFD-ZKMPZPQNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 541.67, ALogP 3.42, HBA 6, HBD 3, PSA 130.67, QED 0.42
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(OCCO)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: LQDNZHDYOIKMCY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.65, ALogP 6.21, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): CC1(N2CCC(n3c(-c4cccc(CN)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VUWAQJRSLBBCLH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.64, ALogP 6.3, HBA 4, HBD 1, PSA 47.08, QED 0.53
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(C)CCCCCCC3)CC2)CC(C)N1
InChIKey: IHDRRZZOAOZYJS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]enadoline from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.68, ALogP 5.36, HBA 5, HBD 1, PSA 36.33, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: IPIIAWQBJWTGKF-WVNMJAPOSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 440.59, ALogP 2.21, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2NCCNCc2ccccc2)n1
InChIKey: WIFLUVUZNCWCFH-KUGOCAJQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 161000 nM (pChEMBL 3.7899999618530273)
Descriptors: MW 325.46, ALogP 1.17, HBA 5, HBD 4, PSA 75, QED 0.55
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2NC[C@H](N)Cc2ccccc2)n1
InChIKey: GMRNYYVTWMYQDY-JTCBYWPXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 238000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 325.46, ALogP 0.95, HBA 5, HBD 4, PSA 88.99, QED 0.61
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2NC[C@@H](N)Cc2ccccc2)n1
InChIKey: GMRNYYVTWMYQDY-IIKXTNQWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 297000 nM (pChEMBL 3.5299999713897705)
Descriptors: MW 325.46, ALogP 0.95, HBA 5, HBD 4, PSA 88.99, QED 0.61
Compound (SMILES): CN(C)CCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1.Cl
InChIKey: NGZRQONAXLLNDU-STEACBGWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 195000 nM (pChEMBL 3.7100000381469727)
Descriptors: MW 263.39, ALogP -0.05, HBA 5, HBD 3, PSA 66.21, QED 0.67
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC[C@H](C)NCc2ccc(Cl)cc2)c1.Cl
InChIKey: QSNGDMNJJBLKPJ-MAHXULQPSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 387.96, ALogP 2.52, HBA 5, HBD 4, PSA 75, QED 0.56
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(Cl)cc3)nc(N[C@@H](CO)C(C)C)nc12
InChIKey: BOPIEFLHGAQWGB-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant CDK7/cyclin H expressed in baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.93, ALogP 3.94, HBA 7, HBD 3, PSA 87.37, QED 0.53
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1
InChIKey: ITFLOJJAVYXCTM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant CDK7/cyclin H expressed in baculovirus-infected insect cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: HMIDDXLVYVRYHN-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Steroid sulfatase activity was determined in human embryonic kidney (HEK)-293 cells transfected with a sulfatase expression vector (pCMV-sulfa) using 100 uM of [3H]E1S
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 362.51, ALogP 5.22, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: IOHXXLQQJOJOLB-WXJBELMVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS to DHEA by steroid sulfatase derived from human embryonal kidney cell
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.62, ALogP 6.52, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: SZBHQQIIGORYND-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Lineweaver-Burke plot
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 543.09, ALogP 3.05, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
InChIKey: AIVSMELJQNTESK-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor by radioligand binding assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 573.42, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): CSc1ccc(C(=O)NC2CCC(NC(C)C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: HTGCOGKGWKXISK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as inhibition of MCP1-induced calcium influx by FLIPR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.66, ALogP 3.57, HBA 6, HBD 5, PSA 125.35, QED 0.23
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: GMZOWRNWXUOCCS-AYRHNUGRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 555.7, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: TYPILNNEZPSNTI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 362.37, ALogP 3.49, HBA 5, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: XICMLTJDRSDADI-LEUCUCNGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O
InChIKey: IPIIAWQBJWTGKF-CPNAEOBWSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 440.59, ALogP 2.21, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XBTLZUHJBOBKRG-HCUBDLJJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: GSYDLODTKWENBK-UZYJKHRNSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 530.71, ALogP 3.68, HBA 4, HBD 3, PSA 90.54, QED 0.51
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2N[C@@H]2CCNC2)n1
InChIKey: KLYDEEXSMDAOFN-JJZGMWGRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 261.37, ALogP -0.25, HBA 5, HBD 4, PSA 75, QED 0.6
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@H]2N[C@H]2CCNC2)n1
InChIKey: KLYDEEXSMDAOFN-MXDHMJAMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 174000 nM (pChEMBL 3.759999990463257)
Descriptors: MW 261.37, ALogP -0.25, HBA 5, HBD 4, PSA 75, QED 0.6
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1.Cl
InChIKey: TWSALPPQAVFZNS-XOZOLZJESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1.Cl
InChIKey: RTKYWGNOXRTTDZ-ZKKBRJJYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCCc2cccc(F)c2)c1
InChIKey: JVMWZAGTWUFHRM-GHTZIAJQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 385.53, ALogP 2.01, HBA 5, HBD 3, PSA 66.21, QED 0.58
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCN(C)CCc2cccc(F)c2)c1
InChIKey: HHDFROYUSGXVSJ-SIKLNZKXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 56600 nM (pChEMBL 4.25)
Descriptors: MW 399.56, ALogP 2.35, HBA 5, HBD 2, PSA 57.42, QED 0.68
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
InChIKey: LRRMQNGSYOUANY-OMCISZLKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full-length human estrogen receptor beta by radiometric assay relative to estradiol
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 281.67, ALogP 3.37, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(N)c(-c2ccccc2)n1Cc1ccc(Cl)cc1
InChIKey: KGXYGMKEFDUWNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at CB1 receptor in rat cerebellar membrane assessed as inhibition of WIN-55212-2-induced [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 400.91, ALogP 5.98, HBA 3, HBD 1, PSA 48.02, QED 0.42
Compound (SMILES): CSc1ccc(C(=O)NC2CC(NC(=O)OCc3ccccc3)CCC2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LAPGFBUSBADRJT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of CCR3 at 10 uM
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 642.7, ALogP 4.92, HBA 6, HBD 4, PSA 125.63, QED 0.23
Compound (SMILES): CN(C)C1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(NCc2ccc3[nH]ccc3c2)C1
InChIKey: RLHHXPKOCQVXFH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as inhibition of MCP1-induced calcium influx by FLIPR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.58, ALogP 3.67, HBA 4, HBD 4, PSA 89.26, QED 0.37
Compound (SMILES): CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIKey: HJSQVJOROCIILI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat heart membrane TSPO
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 394.86, ALogP 3.16, HBA 5, HBD 0, PSA 60.13, QED 0.54
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
InChIKey: ILZWUAWCTNWSFZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO in human HEK293T cell membranes incubated for 90 mins by competition radioligand binding assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 366.47, ALogP 3.43, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): CC(=O)Nc1nc(-c2cccc(C)n2)c(-c2ccc3ncnn3c2)[nH]1
InChIKey: QSWBAZYLMAEIQJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 333.36, ALogP 2.45, HBA 6, HBD 2, PSA 100.86, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3ncnn3c2)[nH]1
InChIKey: CLWJRULKTFGNLL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.35, ALogP 2.59, HBA 6, HBD 2, PSA 100.86, QED 0.59
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: DOKAGOPQYHILMX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.4, ALogP 3.88, HBA 5, HBD 2, PSA 96.45, QED 0.56
Compound (SMILES): COCC(=O)Nc1nc(-c2ccc(F)c(C)n2)c(-c2ccc3nccnc3c2)[nH]1
InChIKey: KONHKQGHKVXMTF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 transfected in human HepG2 cells after 24 hrs by plasminogen activator inhibitor-luciferase reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.39, ALogP 3.11, HBA 6, HBD 2, PSA 105.68, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1C/C=C\C[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: XRNWGSINTQPCAV-IXSUYCQFSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 528.7, ALogP 3.45, HBA 4, HBD 3, PSA 90.54, QED 0.48
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@@H](C)[C@@H]2c2ccc(O)c(OC)c2)ccc1O
InChIKey: QDBUCXMBHJMGCN-JARDSOJUSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 328.41, ALogP 4.27, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4ccccc4CN(C)C)cc23)ccc2[nH]ccc12
InChIKey: NGEJXMPZKYWYCI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human full length PKCtheta
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4csc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIKey: YSWBUBWIVNTGAC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human full length PKCtheta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.6, ALogP 6.49, HBA 6, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4cncc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIKey: QGLALYPAHULRIM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human full length PKCtheta
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 438.56, ALogP 5.82, HBA 6, HBD 2, PSA 80.63, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: ZYTAPJWMMBTUHH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human full length PKCtheta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.5, ALogP 6.38, HBA 5, HBD 2, PSA 73.73, QED 0.36
Compound (SMILES): Nc1cccc2c(=O)[nH]ccc12
InChIKey: SVASVGVAQIVSEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P18493
Assay: Inhibition of calf thymus PARP1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: KULJDQIWCRJQBU-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor by radioligand binding assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 540.51, ALogP 4.62, HBA 4, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(OC)c1
InChIKey: GVXZIDMCXUICPR-HFSMHLIXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 509.63, ALogP 2, HBA 7, HBD 3, PSA 139.9, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)cc1OC
InChIKey: DOPWKZJMYVHQGX-HFSMHLIXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 509.63, ALogP 2, HBA 7, HBD 3, PSA 139.9, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(C)c1
InChIKey: UAEAHQWORKLQQF-SESVDKBCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 493.63, ALogP 2.3, HBA 6, HBD 3, PSA 130.67, QED 0.48
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)cc1C
InChIKey: QCRGWTCBYZUSJE-SESVDKBCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.63, ALogP 2.3, HBA 6, HBD 3, PSA 130.67, QED 0.48
Compound (SMILES): CC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F
InChIKey: SSMMRJJVQPCURX-RDTSDOJCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 329.36, ALogP -2.16, HBA 7, HBD 6, PSA 175.27, QED 0.1
Compound (SMILES): CC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: DELJQEGVDYHUFN-RDTSDOJCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 329.36, ALogP -2.31, HBA 7, HBD 6, PSA 175.27, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: FKOCATWPAKSWMY-FJXQXJEOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 247.3, ALogP -2.05, HBA 6, HBD 6, PSA 155.12, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](N)CNc1ccccc1CCN)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: CRPYPAWSGUQINX-YDALLXLXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 323.4, ALogP 0.01, HBA 6, HBD 6, PSA 155.12, QED 0.12
Compound (SMILES): Cl.NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIKey: UYMTXWHEKWBZOZ-QLSWKGBWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 235.34, ALogP -0.66, HBA 5, HBD 4, PSA 88.99, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(Cl)c2)c1.Cl
InChIKey: PUQMNCZJEWOWHU-ZKKBRJJYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(C(F)(F)F)cc2)c1.Cl
InChIKey: NSTQDRFLKOFZFU-ZKKBRJJYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.48, ALogP 2.5, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cccc(CNCCN[C@@H]2CNC[C@@H]2Cc2cc(C)cc(N)n2)c1.Cl
InChIKey: VHFCPZVOJYGTPS-VKLKMBQZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 353.51, ALogP 1.79, HBA 5, HBD 4, PSA 75, QED 0.54
Compound (SMILES): COc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: GQKHMFJDTFXZNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): CCOc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: MVYBDSJHHWQUEP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human full length PKCtheta
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 481.63, ALogP 6.83, HBA 6, HBD 2, PSA 76.97, QED 0.27
Compound (SMILES): Cc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: JJFJVIQFBDEVSN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human full length PKCtheta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.6, ALogP 6.74, HBA 5, HBD 2, PSA 67.74, QED 0.31
Compound (SMILES): COc1c(CN(C)C)cccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: ZBGKNKIERAXNKR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human full length PKCtheta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1.Cl
InChIKey: MCMDJJBPNGLKKM-UHFFFAOYSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.35, ALogP 5.96, HBA 2, HBD 0, PSA 20.31, QED 0.35
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: KQXQLJBYHQUENE-YSIASYRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 514.04, ALogP 2.64, HBA 6, HBD 3, PSA 130.67, QED 0.46
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AUHGCZBDMMKSIJ-YSIASYRMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.59, ALogP 2.13, HBA 6, HBD 3, PSA 130.67, QED 0.48
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(C(C)=O)c1
InChIKey: JHYLMMFATBCMQI-ILWGZMRPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 521.64, ALogP 2.19, HBA 7, HBD 3, PSA 147.74, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1
InChIKey: ZTAFLDIJAATCDC-AYRHNUGRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.7, ALogP 3.73, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: VNAGNHYRKAFWKI-WRRDZZDISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.38, ALogP 2.79, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2Cl)c1.Cl
InChIKey: MFXAHSHTIBBMQS-WRRDZZDISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.38, ALogP 2.79, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1.Cl
InChIKey: ZUBWFXRIAMALNC-VKLKMBQZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 353.51, ALogP 1.52, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccc(F)cc2)c1.Cl
InChIKey: SXTHVUMOAIVJKU-YFUYRHFLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-FXAWDEMLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O/N=C/c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: INQGQXOIWVULMW-RIYZIHGNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full-length human estrogen receptor alpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 229.24, ALogP 2.57, HBA 4, HBD 3, PSA 73.05, QED 0.42
Compound (SMILES): O/N=C/c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: ZDSSMGFPICRDHW-VIZOYTHASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 247.22, ALogP 2.71, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C=N/O)c2)cc1F
InChIKey: OASPDDCTXCUYQB-LZYBPNLTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 261.25, ALogP 3.02, HBA 4, HBD 2, PSA 62.05, QED 0.51
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O
InChIKey: HBLUQYFUSXQGEA-LZYBPNLTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 277.71, ALogP 3.62, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1
InChIKey: ZZARJEJPLRJJQO-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human full length PKCbeta
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): CN(C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1.Cl
InChIKey: XZKLJJKDFBZTRH-SQQVDAMQSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 400.32, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)coc2c1.O=C(O)/C=C/C(=O)O
InChIKey: SMELXZLWDUMFEA-FREMDOHUSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.33, ALogP 5.92, HBA 3, HBD 0, PSA 25.61, QED 0.43
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: PURTXMAIRNXPDK-ZKMPZPQNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 576.12, ALogP 4.07, HBA 6, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: HAZCKIILVLDGRW-ODGPQVTHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)nc1
InChIKey: SCQVTRFXCLAKRG-VDZJLULYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.59, ALogP 1.38, HBA 7, HBD 3, PSA 143.56, QED 0.48
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
InChIKey: ZLRVGHXYUCPIPQ-REZTVBANSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.7, ALogP 3.76, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant CDK7/cyclin H expressed in baculovirus-infected insect cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1
InChIKey: IJFMLKFWTKPUEN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.43, ALogP 3.31, HBA 6, HBD 4, PSA 121.61, QED 0.38
Compound (SMILES): CCN(CCO)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: HLMQBJWKRFNKAE-ARESDHNASA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.62, ALogP 4.76, HBA 4, HBD 1, PSA 60.85, QED 0.44
Compound (SMILES): C=CCN(C)CCCCC[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: MUWQVRLDCKDCPR-URGWDIIDSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 6.37, HBA 3, HBD 0, PSA 32.78, QED 0.31
Compound (SMILES): C=CCN(C)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: PDHRIPJKNGUCJP-UHFFFAOYSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.4, ALogP 6, HBA 4, HBD 0, PSA 25.36, QED 0.31
Compound (SMILES): Br.Brc1ccc(-c2nsc3cc(OCCCCN4CCOCC4)ccc23)cc1
InChIKey: FOANQOFFHVSUJG-UHFFFAOYSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 447.4, ALogP 5.22, HBA 5, HBD 0, PSA 34.59, QED 0.47
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: KWAXBPZYRPIOSA-ZKMPZPQNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.66, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIKey: LWRWPGKGEKCHCZ-ZKMPZPQNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 559.66, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIKey: ZTZJEMIITUQFII-UMXIMWEHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 559.66, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.Cl
InChIKey: JXPRRQCJDYYJLX-UHFFFAOYSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.41, ALogP 5.2, HBA 5, HBD 1, PSA 45.59, QED 0.43
Compound (SMILES): Brc1ccc(-c2nsc3cc(CCCCCN4CCOCC4)ccc23)cc1
InChIKey: CMTFYZXNPSNMTR-UHFFFAOYSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 445.43, ALogP 5.77, HBA 4, HBD 0, PSA 25.36, QED 0.43
Compound (SMILES): CCN(CCO)CCCC#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: WGFNYNVHQAKQPA-UHFFFAOYSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.41, ALogP 5.17, HBA 4, HBD 1, PSA 36.36, QED 0.4
Compound (SMILES): CCN(CC#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1)CCO
InChIKey: VTPNTVUICORZGI-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 415.36, ALogP 4.39, HBA 4, HBD 1, PSA 36.36, QED 0.63
Compound (SMILES): CCN(CCO)C(C)(C)C#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: KHISTYKSRSFTNE-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 443.41, ALogP 5.17, HBA 4, HBD 1, PSA 36.36, QED 0.55
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2C)cc1
InChIKey: QIZMDQBBKHFWJF-LLZJGCNPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 555.7, ALogP 3.73, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: DWNNWOUIBKMYHH-ZKMPZPQNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 556.69, ALogP 3, HBA 7, HBD 4, PSA 156.69, QED 0.33
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: DRNQQVHLNODFOO-AYRHNUGRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 571.7, ALogP 3.43, HBA 7, HBD 3, PSA 139.9, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HLMCIOPRABZQAU-TYQSAAKESA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF HAT domain (493-658) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 3033.15