lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: HCNYCPKRZDPBQG-WHFBIAKZSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 187.15, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human SW620/Ad300 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin IC50 at 20 uM after 72 hrs by MTT assay (Rvb = 0.61 +/- 0.03 microM)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: KNWCVSIPXAHWMH-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of human ABHD12 expressed in HEK293 cells using 2-OG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by liquid scintillation spectroscopic method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.54, ALogP 5.46, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-Rauwolscine from human adrenergic alpha2B receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)ccc1Cl
InChIKey: FAENQDAISVUCOZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): COc1ccncc1C#CCN.Cl.Cl
InChIKey: PHMMINVMDKDZGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 162.19, ALogP 0.4, HBA 3, HBD 1, PSA 48.14, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
InChIKey: CMINWSPSBRREEO-UWJYYQICSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG-His-tagged full length recombinant human HDAC1 expressed in Sf21 insect cells using RHKK(Ac)AMC as substrate by fluorescence-based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 525.61, ALogP 1.28, HBA 6, HBD 6, PSA 165.73, QED 0.19
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: ODQVPYNCHSLNGV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4cccc5nonc45)cc3)nc2c1)c1ccc(Cl)s1
InChIKey: OCVPTBVNAPSTBP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): Cn1ccc(COc2cnc(C(N)=O)cc2-c2ccc(F)cc2)n1
InChIKey: SSSNPJKQBYVHBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Negative allosteric modulation of mGlu8R (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.33, ALogP 2.3, HBA 5, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FEHPMLVVSQNYOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as reduction in 4-Hydroxymephenytoinn formation using mephenytoin as substrate after 10 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.34
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NCc3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: MRXGSXIGPZYETN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.94, ALogP 4.99, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIKey: XHNKFGYYGPLYPT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent based luminescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): Cc1nnn2c1-c1ccc(CO)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ORTRBMKXQWFMTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 340.81, ALogP 3.55, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIKey: IEDGFXCUFJCEAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as reduction in 4-Hydroxymephenytoinn formation using mephenytoin as substrate after 10 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.61, ALogP 4.69, HBA 9, HBD 2, PSA 124.56, QED 0.31
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIKey: SVIHDEUPJUWZRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK autophosphorylation at Y223 in anti-IgM stimulated human Pfeiffer cells after 4 hrs by chemiluminescence assay
Measurement: EC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 421.46, ALogP 4.16, HBA 6, HBD 1, PSA 81.81, QED 0.35
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: GPVRSQMGHNALCJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 520.04, ALogP 6.58, HBA 5, HBD 1, PSA 63.05, QED 0.28
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
InChIKey: BPZAJOSLAXGKFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: QXUMXOZTPSIGSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 354.8, ALogP 3.76, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human SW620/Ad300 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin IC50 at 4 uM after 72 hrs by MTT assay (Rvb = 0.61 +/- 0.03 microM)
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-Rauwolscine from human adrenergic alpha2C receptor expressed in stable MDCK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2879 nM (pChEMBL 5.539999961853027)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1ccncc1C#CCN.Cl.Cl
InChIKey: PHMMINVMDKDZGQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 162.19, ALogP 0.4, HBA 3, HBD 1, PSA 48.14, QED 0.61
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: ODQVPYNCHSLNGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4cccc5nonc45)cc3)nc2c1)c1ccc(Cl)s1
InChIKey: OCVPTBVNAPSTBP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FEHPMLVVSQNYOF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextrophan formation using detromethorphann as substrate after 10 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.34
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIKey: XHNKFGYYGPLYPT-ZDUSSCGKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIKey: IEDGFXCUFJCEAP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextrophan formation using detromethorphann as substrate after 10 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.61, ALogP 4.69, HBA 9, HBD 2, PSA 124.56, QED 0.31
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: GPVRSQMGHNALCJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.04, ALogP 6.58, HBA 5, HBD 1, PSA 63.05, QED 0.28
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
InChIKey: BPZAJOSLAXGKFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 72 hrs by MTT assay (Rvb = 0.09 +/- 0.02 microM)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: ODQVPYNCHSLNGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4cccc5nonc45)cc3)nc2c1)c1ccc(Cl)s1
InChIKey: OCVPTBVNAPSTBP-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FEHPMLVVSQNYOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction in 4-Hydroxydiclofenac formation using diclofenac as substrate after 10 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.34
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIKey: XHNKFGYYGPLYPT-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIKey: IEDGFXCUFJCEAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction in 4-Hydroxydiclofenac formation using diclofenac as substrate after 10 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.61, ALogP 4.69, HBA 9, HBD 2, PSA 124.56, QED 0.31
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
InChIKey: BPZAJOSLAXGKFI-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 20 uM after 72 hrs by MTT assay (Rvb = 0.09 +/- 0.02 microM)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Win35428 from human DAT expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2163 nM (pChEMBL 5.670000076293945)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FEHPMLVVSQNYOF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 1-Hydroxymidazolam formation using midazolam as substrate after 10 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.34
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIKey: XHNKFGYYGPLYPT-ZDUSSCGKSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK phosphorylation at Ser-2056 residue in human HT-29 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIKey: IEDGFXCUFJCEAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 1-Hydroxymidazolam formation using midazolam as substrate after 10 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.61, ALogP 4.69, HBA 9, HBD 2, PSA 124.56, QED 0.31
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
InChIKey: BPZAJOSLAXGKFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 4 uM after 72 hrs by MTT assay (Rvb = 0.09 +/- 0.02 microM)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3182 nM (pChEMBL 5.5)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FEHPMLVVSQNYOF-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes assessed as reduction in 6-Hydroxychlorzoxazone formation using chlorzoxazone as substrate after 10 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.34
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIKey: XHNKFGYYGPLYPT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as reduction in AKT phosphorylation at Thr-308 residue
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIKey: IEDGFXCUFJCEAP-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes assessed as reduction in 6-Hydroxychlorzoxazone formation using chlorzoxazone as substrate after 10 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.61, ALogP 4.69, HBA 9, HBD 2, PSA 124.56, QED 0.31
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 10 uM after 72 hrs by MTT assay (Rvb = 1.17 +/- 0.09 microM)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from human NET receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FEHPMLVVSQNYOF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 557.58, ALogP 4.23, HBA 9, HBD 2, PSA 138.55, QED 0.34
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
InChIKey: XHNKFGYYGPLYPT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by cell based assay
Measurement: IC50 > 17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 20 uM after 72 hrs by MTT assay (Rvb = 1.17 +/- 0.09 microM)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from PBR receptor in rat brain after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 4 uM after 72 hrs by MTT assay (Rvb = 1.17 +/- 0.09 microM)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from human SERT receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2477 nM (pChEMBL 5.610000133514404)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin IC50 at 10 uM after 72 hrs by MTT assay (Rvb = 7.22 +/- 0.45 microM)
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TBD: TBD
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin IC50 at 20 uM after 72 hrs by MTT assay (Rvb = 7.22 +/- 0.45 microM)
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: TBD: TBD
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin IC50 at 4 uM after 72 hrs by MTT assay (Rvb = 7.22 +/- 0.45 microM)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79