lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIKey: IWFAAPXIFCDNDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 348.81, ALogP 3.47, HBA 5, HBD 1, PSA 73.56, QED 0.92
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)cc1
InChIKey: HZKMQOSQJCPWQD-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.36, ALogP 2.09, HBA 5, HBD 1, PSA 70.48, QED 0.65
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccccc3Cl)c2)c2ncn(CCCO)c2n1
InChIKey: XYAHYQSBQKSLBR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.89, ALogP 4.01, HBA 7, HBD 2, PSA 99.65, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: HBIZYEFSDLQLDA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.91, ALogP 5.62, HBA 5, HBD 0, PSA 50.09, QED 0.51
Compound (SMILES): CCCSC1=C(C=O)CCc2c1sc1nc3n(c(=O)c21)CCCCC3
InChIKey: NPTZOAKVKKFTTK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human recombinant ERalpha by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.53, ALogP 4.18, HBA 6, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCCC2)CCCC3
InChIKey: NNKREBHGPQQYOG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.39, ALogP 3.06, HBA 4, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): COc1ccc(/C=N/OCC(Cl)CN2CCOCC2)cc1OC1CCCC1
InChIKey: RMROSRFSKVOODY-LPYMAVHISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D expressed in Sf9 cells
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 396.92, ALogP 3.31, HBA 6, HBD 0, PSA 52.52, QED 0.36
Compound (SMILES): Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: JBFYCFLBEYQHNC-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 431.47, ALogP 4.13, HBA 5, HBD 4, PSA 102.93, QED 0.35
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1
InChIKey: PPLVDBKGJPKXLH-HSZRJFAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.54, ALogP 4.21, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): O=CC1=C(SC2CCCCC2)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIKey: NWAPSCLFPKXCMK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human recombinant ERalpha by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.6, ALogP 5.11, HBA 6, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): COc1ccc(/C=N/OCC(Cl)CN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: QLALEKANVSJGOR-BHGWPJFGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 expressed in baculovirus system by IMAP assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 424.97, ALogP 4.08, HBA 6, HBD 0, PSA 52.52, QED 0.34
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: OTPRETHMSRRHTI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.18, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1C#N
InChIKey: BKMZXLKUUMOTKA-XMMPIXPASA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in human HEK293 4.0-7 cells by liquid scintillation counting
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 446.55, ALogP 4.08, HBA 5, HBD 3, PSA 102.58, QED 0.41
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: VGURFJZGZCVPTA-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 447.93, ALogP 4.64, HBA 5, HBD 4, PSA 102.93, QED 0.33
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N2CCOCC2)cc1OC1CCCC1
InChIKey: WENFQBHOMWAROR-DEDYPNTBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D expressed in Sf9 cells
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 362.43, ALogP 2.23, HBA 6, HBD 0, PSA 69.59, QED 0.55
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: PFHKAGAZRDERTK-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.48, ALogP 3.99, HBA 5, HBD 4, PSA 102.93, QED 0.37
Compound (SMILES): Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4ccccc4)ncc3C)c[nH]2)c1
InChIKey: UOENDEBKABBLDM-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.51, ALogP 4.3, HBA 5, HBD 4, PSA 102.93, QED 0.35
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: ZFJQQHKRCMKRHH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 3.04, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CCCSC1=C(C=O)CCc2c1sc1nc3n(c(=O)c21)CCCCCC3
InChIKey: OBHVXNLTAFASEQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human recombinant ERalpha by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.56, ALogP 4.57, HBA 6, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: JEXHQZPMUKFOIV-SSDVNMTOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D catalytic domain (244 to 578 residues) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.48, ALogP 3, HBA 6, HBD 0, PSA 69.59, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: YCXYNILFCBIHHV-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 481.48, ALogP 5.01, HBA 5, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIKey: AKWQKQSOQHKIRO-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 461.95, ALogP 4.95, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2cnc3ccccc3c2)c1
InChIKey: WVDCKURRTXWSOX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): O=CC1=C(Sc2ccccc2)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIKey: JYUUMXIKCITNRY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human recombinant ERalpha by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 4.83, HBA 6, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): O=CC1=C(Cl)c2sc3nc4n(c(=O)c3c2CCC1)CCCCC4
InChIKey: SWENRCJTGPMICB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human recombinant ERalpha by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.86, ALogP 3.67, HBA 5, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IEOKCLLMHXVIJQ-GBGBWPTHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.605 nM (pChEMBL 9.220000267028809)
Descriptors: MW 842.01, ALogP 5.69, HBA 6, HBD 5, PSA 170.93, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PPIBKGDCJKNBMT-IGMOWHQGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.536 nM (pChEMBL 9.270000457763672)
Descriptors: MW 694.83, ALogP 4.96, HBA 5, HBD 4, PSA 141.83, QED 0.14
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: SQTZBDCDTXLJJB-CONSDPRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.646 nM (pChEMBL 9.1899995803833)
Descriptors: MW 547.66, ALogP 4.23, HBA 4, HBD 3, PSA 112.73, QED 0.29
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DKMHFLQHHJTCAH-KVXOYYPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 828.03, ALogP 6.16, HBA 6, HBD 5, PSA 153.86, QED 0.07
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LZZXSMUCCUBUJY-KVXOYYPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 834.07, ALogP 6.89, HBA 6, HBD 5, PSA 153.86, QED 0.06
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: TXBNLTCHMGKHTE-HVRJTYTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.783 nM (pChEMBL 9.109999656677246)
Descriptors: MW 870.06, ALogP 6.31, HBA 6, HBD 5, PSA 170.93, QED 0.07
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: XFOZSAVZRIOTDF-LQJZCPKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.825 nM (pChEMBL 9.079999923706055)
Descriptors: MW 575.71, ALogP 4.85, HBA 4, HBD 3, PSA 112.73, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: AICUOEJPCSKION-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.93, ALogP 4.64, HBA 5, HBD 4, PSA 102.93, QED 0.33
Compound (SMILES): COc1ccc(OC)c(CNc2cnc3ccccc3c2)c1
InChIKey: MMOFZEGEDZSEPI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.86, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: IHNOYALGNIQKKQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.26, ALogP 3.81, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=Cc1ccc2c(sc3nc4n(c(=O)c32)CCCCC4)c1Sc1ccccc1
InChIKey: QXVMXRFGSOCZDL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human recombinant ERalpha by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.53, ALogP 5.3, HBA 6, HBD 0, PSA 51.96, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: QBLVXTMPLLWZDE-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 368.43, ALogP 1.92, HBA 4, HBD 3, PSA 103.86, QED 0.76
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NMSIZUSNGCYUNV-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.501 nM (pChEMBL 9.300000190734863)
Descriptors: MW 689.81, ALogP 2.77, HBA 6, HBD 5, PSA 184.92, QED 0.14
Compound (SMILES): O=CC1=C(SC2CCCC2)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIKey: CSXQFDHPOSTQPU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human recombinant ERalpha by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.57, ALogP 4.72, HBA 6, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CC(C)(C)SC1=C(C=O)CCc2c1sc1nc3n(c(=O)c21)CCCCC3
InChIKey: QGQHJWACZLQAMG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human recombinant ERalpha by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.57, HBA 6, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): O=c1[nH]cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)[nH]1
InChIKey: ZUAHEBJNJCXRDA-UUILKARUSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 20515 nM (pChEMBL 4.690000057220459)
Descriptors: MW 276.21, ALogP 0.43, HBA 6, HBD 3, PSA 141.45, QED 0.42
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: LCZNAJUFNQWFJH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 328.39, ALogP 3.35, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: OCRIBLZXJKEFEJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 359.36, ALogP 2.95, HBA 6, HBD 1, PSA 111.43, QED 0.55
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: OLSQAIQMPKVMBE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 278.33, ALogP 2.2, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: LEZLIAHSOVEHCJ-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 3.69, HBA 6, HBD 5, PSA 123.16, QED 0.29
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@@H](CO)c2ccccc2)c1
InChIKey: PFHKAGAZRDERTK-NRFANRHFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.48, ALogP 3.99, HBA 5, HBD 4, PSA 102.93, QED 0.37
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccnc1
InChIKey: VDCBJNGAYFKKOV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 309.3, ALogP 1.8, HBA 6, HBD 1, PSA 111.43, QED 0.67
Compound (SMILES): O=CC1=C(Sc2cccc(O)c2)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIKey: CRHQOXAKQWFGJX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human recombinant ERalpha by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.55, ALogP 4.54, HBA 7, HBD 1, PSA 72.19, QED 0.63
Compound (SMILES): COc1ccc(/C=N/OCC(O)CN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: QBFMCJASXXCKML-FOKLQQMPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 expressed in baculovirus system by radiometric assay
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 406.52, ALogP 2.84, HBA 7, HBD 1, PSA 72.75, QED 0.5
Compound (SMILES): Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
InChIKey: CRTYIBGQZSHPSN-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.51, ALogP 4.3, HBA 5, HBD 4, PSA 102.93, QED 0.35
Compound (SMILES): CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
InChIKey: PDGBJOHNOOKHMI-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 441.54, ALogP 4.55, HBA 5, HBD 4, PSA 102.93, QED 0.32
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(F)c2)c1
InChIKey: MPCJXDLRVCJFOZ-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 431.47, ALogP 4.13, HBA 5, HBD 4, PSA 102.93, QED 0.35
Compound (SMILES): Cc1cnc(Nc2cccc(C)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: UKLODWPLBDVRPZ-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.98, ALogP 5.26, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)C(=O)NCc1ccc(F)cc1
InChIKey: MTWFVXDQVQRQQS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal neutral aminopeptidase using Leu-pNA as substrate preincubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.36, ALogP 2.2, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cccc(F)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: JTYHHTUGNXKIGP-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 479.94, ALogP 5.09, HBA 5, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): Cc1c[nH]c2ncnc(N3C[C@H](C)N(/C(=N/C#N)Nc4cccc(Br)c4)C[C@H]3C)c12
InChIKey: LITGTHZJNKGRSE-CABCVRRESA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 467.38, ALogP 3.88, HBA 5, HBD 2, PSA 96.23, QED 0.34
Compound (SMILES): Cc1c[nH]c2ncnc(N3C[C@@H](C)N(C(=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12
InChIKey: GRLGLNJPPWPUSU-OKILXGFUSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 443.35, ALogP 4.16, HBA 4, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12
InChIKey: JQXGSDPBFXEDBN-LBPRGKRZSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.31, ALogP 3.91, HBA 4, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NCCO)c4)[C@@H](C)C3)c12
InChIKey: GSNIGRNYQGRXBW-HNNXBMFYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.5, ALogP 1.73, HBA 6, HBD 4, PSA 126.48, QED 0.48
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NC(CO)CO)c4)[C@@H](C)C3)c12
InChIKey: KJFJUZUMQQERFW-HNNXBMFYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.53, ALogP 1.09, HBA 7, HBD 5, PSA 146.71, QED 0.36
Compound (SMILES): Oc1cccc(-c2cc(-c3ccccc3)c(-c3cccc(O)c3)s2)c1
InChIKey: ZQUCGOXYEIRCOX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 344.44, ALogP 6.16, HBA 3, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): Oc1cccc(-c2cc(-c3cccc(O)c3)c(-c3cccc(O)c3)s2)c1
InChIKey: ZBWIOPSLXQDYEV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 360.43, ALogP 5.87, HBA 4, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cccc3c2OCCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: MPCQRPKDRXWSSR-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 505.96, ALogP 4.41, HBA 7, HBD 4, PSA 121.39, QED 0.29
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(C(F)(F)F)c4)[C@@H](C)C3)c12
InChIKey: LLTNWTYFGBIZTB-AWEZNQCLSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 442.45, ALogP 3.74, HBA 5, HBD 2, PSA 96.23, QED 0.36
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of truncated ROCK-1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cc(O)cc(-c2ccc(-c3ccc(O)cc3)s2)c1
InChIKey: NWLAWEHHCISQCM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(O)cc(F)c3)s2)cc1
InChIKey: OWTLTMXTNPNZPH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 286.33, ALogP 4.63, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1O
InChIKey: OFIDFGRZHHYCHE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(F)cc3)s2)c1
InChIKey: LBERAJGCBDGPHK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 3655 nM (pChEMBL 5.440000057220459)
Descriptors: MW 270.33, ALogP 4.93, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Nc1ccc(-c2ccc(-c3cccc(O)c3)s2)cc1
InChIKey: BNYHUPLHWRHEEI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 267.35, ALogP 4.37, HBA 3, HBD 2, PSA 46.25, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(F)c(O)c3)s2)cc1
InChIKey: QFKIHVDWWIPQTB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 286.33, ALogP 4.63, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)s2)cc1
InChIKey: VUJXUXFJKHLITD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.34, ALogP 4.2, HBA 4, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O
InChIKey: ICDRVGLMFQWTDX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 1971 nM (pChEMBL 5.710000038146973)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Oc1cc(-c2ccc(-c3ccc(O)c(F)c3)s2)ccc1F
InChIKey: BRMZJBOPYCXBKU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 304.32, ALogP 4.77, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3cc(F)c(O)c(F)c3)s2)c1
InChIKey: VDNOCQOUUNKMNP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 304.32, ALogP 4.77, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(F)c(F)c3)s2)c1
InChIKey: PKUPEZBIFLWEBN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 288.32, ALogP 5.07, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3c[nH]cn3)CC1)c1cccn12
InChIKey: BRNJLENJYHXKEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in spontaneously beating guinea pig right atrium assessed as inhibition of serotonin-induced maximum response by noncompetitive binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.4, ALogP 2.67, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): Cc1cccc2nc(N3CCN(Cc4c[nH]cn4)CC3)c3cccn3c12
InChIKey: UXCYHZPVNXGIRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex
Measurement: Ki = 9806 nM (pChEMBL 5.010000228881836)
Descriptors: MW 346.44, ALogP 2.84, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: YVEHHYOVCYXXTC-UFWORHAWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 364.26, ALogP 5.27, HBA 5, HBD 2, PSA 57.51, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIKey: MSOZBJDLTCXBAV-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.4, ALogP 5.6, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(Br)c4)CC3)c12
InChIKey: KXDMWKDZFFHEHC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.32, ALogP 3.1, HBA 5, HBD 2, PSA 96.23, QED 0.36
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(C#N)c4)[C@@H](C)C3)c12
InChIKey: SDZJESDWVOOOKS-HNNXBMFYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 399.46, ALogP 2.6, HBA 6, HBD 2, PSA 120.02, QED 0.39
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(O)c(O)c3)s2)c1
InChIKey: URXFYOORYZACQY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 284.34, ALogP 4.2, HBA 4, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): Cc1cc(-c2csc(-c3cccc(O)c3)c2)ccc1O
InChIKey: STFVOGWUKNAWOF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CC(C)[C@@H](N[C@H](C)c1ccccc1)c1ccn(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: QVYKGSXEOYTESD-IIBYNOLFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 387.45, ALogP 5.94, HBA 3, HBD 1, PSA 29.85, QED 0.57
Compound (SMILES): C[C@@H](N[C@H](C)c1ccn(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(F)c1
InChIKey: JRFQQSNSQWCOSE-ZIAGYGMSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 377.39, ALogP 5.44, HBA 3, HBD 1, PSA 29.85, QED 0.6
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: NHNPGJZEOBIYEH-IFRROFPPSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.7, ALogP 5.92, HBA 5, HBD 2, PSA 57.51, QED 0.42
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: WIEAUAFCVFTMIO-UFWORHAWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 408.71, ALogP 5.38, HBA 5, HBD 2, PSA 57.51, QED 0.45
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: JRONYSSNIMQOAX-IFRROFPPSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 398.7, ALogP 5.92, HBA 5, HBD 2, PSA 57.51, QED 0.42
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncnc4[nH]cc(C)c34)CC2)cc1
InChIKey: YUZYPXOGQFDMIJ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.44, ALogP 3.13, HBA 5, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(Oc5ccccc5)c4)CC3)c12
InChIKey: SLUWFPJROQKLET-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.51, ALogP 4.91, HBA 5, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(S)cc3)s2)c1
InChIKey: DGSQMNORWUWDKL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 284.4, ALogP 5.08, HBA 3, HBD 2, PSA 20.23, QED 0.63
Compound (SMILES): Oc1cccc(-c2cc(-c3ccc(O)c(F)c3)cs2)c1
InChIKey: MOBQDOLSPUFHFF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 286.33, ALogP 4.63, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC4CCC(C3)N4C(=O)Nc3cccc(Br)c3)c12
InChIKey: ZYOHQBDYDFWQRU-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.33, ALogP 3.91, HBA 4, HBD 2, PSA 77.15, QED 0.63
Compound (SMILES): CC1CN(c2ncnc3[nH]ccc23)CCN1/C(=N/C#N)Nc1cccc(Br)c1
InChIKey: ZQWSKCMUBPPXNS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 439.32, ALogP 3.18, HBA 5, HBD 2, PSA 96.23, QED 0.36
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC4CC3CN4/C(=N/C#N)Nc3cccc(Br)c3)c12
InChIKey: BLMCSSLGKGQBHN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 451.33, ALogP 3.24, HBA 5, HBD 2, PSA 96.23, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2ccc(-c3cccc(O)c3)s2)cc1
InChIKey: UOBRAAODISBTSC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.35, ALogP 4.66, HBA 3, HBD 1, PSA 44.02, QED 0.74
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(O)c(F)c3)s2)c1
InChIKey: NRSWHXCLBQLBRC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 286.33, ALogP 4.63, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)nc(N1CCN(Cc3c[nH]cn3)CC1)c1cccn12
InChIKey: NYLTZSWXKJWKOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in spontaneously beating guinea pig right atrium assessed as inhibition of serotonin-induced maximum response by noncompetitive binding assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.41, ALogP 2.24, HBA 6, HBD 2, PSA 72.69, QED 0.59
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: XNQDZSZLXRFJKH-IFRROFPPSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 443.15, ALogP 6.03, HBA 5, HBD 2, PSA 57.51, QED 0.38
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: MJSBGHQZRCOVHP-IFRROFPPSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 487.6, ALogP 6.14, HBA 5, HBD 2, PSA 57.51, QED 0.34
Compound (SMILES): Cc1cnc(Nc2ccc(Cl)cc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: ZSHFRMIXWYVCCL-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): COc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)c1OC
InChIKey: BATKTFZYDQZCLB-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 507.98, ALogP 4.66, HBA 7, HBD 4, PSA 121.39, QED 0.26
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIKey: IQWWRYFXGXTCRB-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.31, ALogP 3.88, HBA 4, HBD 2, PSA 73.91, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: QRCVBFDDXGCPTD-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 350.43, ALogP 2.93, HBA 4, HBD 2, PSA 77.15, QED 0.74
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(C(=O)NCCN(C)C)c4)[C@@H](C)C3)c12
InChIKey: LSXPHTSMOQWNKP-SFHVURJKSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 488.6, ALogP 2.02, HBA 7, HBD 3, PSA 128.57, QED 0.27
Compound (SMILES): Oc1cccc(-c2ccc(-c3cccc(F)c3)s2)c1
InChIKey: BZEWIGQYBSBQAI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 1824 nM (pChEMBL 5.739999771118164)
Descriptors: MW 270.33, ALogP 4.93, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(-c3cccc(O)c3)s2)c1
InChIKey: YAKBGFWYAHMGDP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.45, ALogP 4.16, HBA 4, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(O)c(C(F)(F)F)c3)s2)c1
InChIKey: KUUIZFJDYGAKEI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.33, ALogP 5.51, HBA 3, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3ncc[nH]3)CC1)c1cccn12
InChIKey: GLAKGIIOQOOKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 350.4, ALogP 2.67, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIKey: SJOKPCUBKAMNFF-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 475.98, ALogP 5.2, HBA 5, HBD 4, PSA 102.93, QED 0.28
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIKey: DCEWGZDEKYCLOP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 415.3, ALogP 3.38, HBA 4, HBD 2, PSA 77.15, QED 0.67
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4ccccc4)CC3)c12
InChIKey: VHPPTKHCXNGNDC-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.41, ALogP 3.12, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): C[C@H]1CN(c2ncnc3[nH]cc(Cl)c23)CCN1/C(=N/C#N)Nc1cccc(Br)c1
InChIKey: CZFWUZDEOVCKHA-LBPRGKRZSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.77, ALogP 3.83, HBA 5, HBD 2, PSA 96.23, QED 0.33
Compound (SMILES): Cc1cc2c(N3CCN(/C(=N/C#N)Nc4cccc(Br)c4)[C@@H](C)C3)ncnc2[nH]1
InChIKey: XTTGFHVGRVSEQJ-AWEZNQCLSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 453.35, ALogP 3.49, HBA 5, HBD 2, PSA 96.23, QED 0.35
Compound (SMILES): Cc1cc(-c2cnc(-c3cccc(O)c3)s2)ccc1O
InChIKey: NTCAQWOZDBYOTO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 2023 nM (pChEMBL 5.690000057220459)
Descriptors: MW 283.35, ALogP 4.2, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): C[C@@H](NCc1nc(-c2ccccc2)cs1)c1ccccc1
InChIKey: KOSIXKJFIVAAFS-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 294.42, ALogP 4.66, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C[C@@H](N[C@H](C)c1ccn(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(Cl)c1
InChIKey: RWGKXZWVCMNMFB-ZIAGYGMSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.84, ALogP 5.96, HBA 3, HBD 1, PSA 29.85, QED 0.58
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KEPSAHFFASUILI-RGDJUOJXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 411.39, ALogP -1.64, HBA 11, HBD 1, PSA 174.59, QED 0.39