lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: AAHQETWDRQOVIL-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.44, ALogP 3.48, HBA 4, HBD 3, PSA 110.52, QED 0.49
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIKey: TWHGLWYFEVSFID-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 511.32, ALogP 4.97, HBA 4, HBD 3, PSA 110.52, QED 0.5
Compound (SMILES): CC1(Cc2ccccc2)OC(=O)c2c1ccn(CCc1ccc(Cl)cc1)c2=O
InChIKey: ZGCWGZACIPZDKE-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain 1 in human erythrocytes using Suc-LLVY-AMC as substrate by fluorescence assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 393.87, ALogP 4.37, HBA 4, HBD 0, PSA 48.3, QED 0.6
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O
InChIKey: QBHUGPKPNMGAOH-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.44, ALogP 2.94, HBA 5, HBD 3, PSA 113.6, QED 0.64
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: APXWBCMMYGRMJI-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.41, ALogP 2.62, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: APXWBCMMYGRMJI-SFHVURJKSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.41, ALogP 2.62, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: APXWBCMMYGRMJI-GOSISDBHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.41, ALogP 2.62, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
InChIKey: ODEFKEFQYMDKAN-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.41, ALogP 1.95, HBA 4, HBD 3, PSA 104.37, QED 0.78
Compound (SMILES): CCC1NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
InChIKey: PNWGVTHXKDWGCL-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.41, ALogP 1.95, HBA 4, HBD 3, PSA 104.37, QED 0.78
Compound (SMILES): CCCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: JZPFHHDKLDPOHW-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.44, ALogP 3.01, HBA 4, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): O=C1NC2(CCC2)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc21
InChIKey: FWTZZOCDYXDYBM-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.86, ALogP 2.75, HBA 4, HBD 3, PSA 104.37, QED 0.73
Compound (SMILES): O=C1NC2(CCCC2)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc21
InChIKey: GORRZUXJXZXLMH-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.89, ALogP 3.14, HBA 4, HBD 3, PSA 104.37, QED 0.71
Compound (SMILES): CCC1(CC)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: LZIWIOQRVOOGPS-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 423.44, ALogP 3.01, HBA 4, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2NC1=O
InChIKey: NQSMOCNVMGUHFS-UHFFFAOYSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 2.36, HBA 4, HBD 2, PSA 95.58, QED 0.84
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N(C)C1=O
InChIKey: BWADCEZQHAZYFA-UHFFFAOYSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.91, ALogP 3.02, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CCC1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1C
InChIKey: QBMRCDGDWIRKMZ-UHFFFAOYSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.44, ALogP 2.96, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CCC1(CC)NCc2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIKey: VBKFWTNRXBUKRB-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.46, ALogP 3.37, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): CCC1(CC)CNc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2CN1
InChIKey: WEMQWCPJHBGZMC-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 395.48, ALogP 3.84, HBA 4, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CCC1(CC)CNc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1
InChIKey: XFTZZHZOJPWGLO-UHFFFAOYSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.46, ALogP 3.48, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): CC1(C)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C(=O)N1
InChIKey: NEYXIMLZAVQCIU-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.85, ALogP 3.04, HBA 4, HBD 2, PSA 84.5, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)C(=O)NC1(CCC1)C(=O)N2
InChIKey: HKPBUNKDZWSYGC-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.81, ALogP 3.2, HBA 3, HBD 3, PSA 87.3, QED 0.76
Compound (SMILES): CCC1(C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2NC1=O
InChIKey: PNKQJHSWMZYLJY-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.43, ALogP 2.34, HBA 4, HBD 3, PSA 104.37, QED 0.76
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIKey: JNGAEUOTFLFHHQ-SFHVURJKSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.43, ALogP 3.36, HBA 4, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O
InChIKey: QBHUGPKPNMGAOH-IBGZPJMESA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.44, ALogP 2.94, HBA 5, HBD 3, PSA 113.6, QED 0.64
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
InChIKey: VCFIMVZQVDYSSN-UHFFFAOYSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.43, ALogP 2.34, HBA 4, HBD 3, PSA 104.37, QED 0.76
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2NC1=O
InChIKey: QQMKUNLVYFAXPW-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.46, ALogP 2.02, HBA 4, HBD 3, PSA 104.37, QED 0.73
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2NC1=O
InChIKey: AJLIDRVNLOVCQU-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.48, ALogP 2.15, HBA 4, HBD 3, PSA 104.37, QED 0.75
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2NC1=O
InChIKey: NNLBWPQNPXPGSO-UHFFFAOYSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.88, ALogP 2.99, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2NC1=O
InChIKey: CNYIDMCVOYTEIU-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.88, ALogP 2.99, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2NC1=O
InChIKey: NFKXWXGBYYQURZ-UHFFFAOYSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.88, ALogP 2.99, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIKey: JNGAEUOTFLFHHQ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins by Ellmans assay based rapidfire LCMS analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.43, ALogP 3.36, HBA 4, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2NC1=O
InChIKey: MDMMWSVMDMOFFW-UHFFFAOYSA-N
Target: Acyl-CoA wax alcohol acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6E213
Assay: Inhibition of human recombinant AWAT2 expressed in insect cell membrane using cetyl alcohol and [14C]oleoyl coenzyme A as substrate after 10 to 15 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 2.35, HBA 5, HBD 3, PSA 113.6, QED 0.71
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12
InChIKey: GFOUEDIPVAYXKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 296.33, ALogP 2.89, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): Cc1cccc(Oc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1
InChIKey: WVDKRODNGYMRQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 310.36, ALogP 3.2, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): CCc1cccc(Oc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1
InChIKey: IUHHPKRKDSGDFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 324.38, ALogP 3.45, HBA 4, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): COc1cc(OC)cc(Oc2cnc3[nH]cc(C(=O)NC(C)C)c3n2)c1
InChIKey: PCLPJEJPDRXJHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.38, ALogP 2.91, HBA 6, HBD 2, PSA 98.36, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(Oc3cccc(C#N)c3)nc12
InChIKey: QMNGQDIXRNDIAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 321.34, ALogP 2.76, HBA 5, HBD 2, PSA 103.69, QED 0.77
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc(C#N)cc3)nc12
InChIKey: VCYTZLRIHWNOGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.34, ALogP 2.76, HBA 5, HBD 2, PSA 103.69, QED 0.77
Compound (SMILES): Cc1ccccc1Oc1cnc2[nH]cc(C(=O)NC(C)C)c2n1
InChIKey: MHLIOMONSDMFOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 310.36, ALogP 3.2, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): CC(NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C1CC1
InChIKey: TUNBOTWJAARGCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.37, ALogP 3.28, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc4c(c3)CCC4)nc12
InChIKey: XGDWVOZTJDBLOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 336.4, ALogP 3.38, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C)c4n3)cc21
InChIKey: WISJHPKKVVBBCE-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.45, ALogP 3.01, HBA 5, HBD 3, PSA 109, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C)c4n3)cc21
InChIKey: WISJHPKKVVBBCE-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.45, ALogP 3.01, HBA 5, HBD 3, PSA 109, QED 0.62
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4cccc(C(F)(F)F)c4)ccc3=O)c2)CC1
InChIKey: QVZDVZHKOCGYJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 570.62, ALogP 5.17, HBA 6, HBD 2, PSA 99.57, QED 0.39
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccc(C(F)(F)F)cc4)ccc3=O)c2)CC1
InChIKey: MERQRBOEZLDMMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 570.62, ALogP 5.17, HBA 6, HBD 2, PSA 99.57, QED 0.39
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4c(C)cccc4C)ccc3=O)c2)CC1
InChIKey: NZPUXKIMKCGEGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 530.67, ALogP 4.76, HBA 6, HBD 2, PSA 99.57, QED 0.44
Compound (SMILES): CCc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N(CC)CC)CC3)c2)n1
InChIKey: KFWUTSCSEITILU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 530.67, ALogP 4.71, HBA 6, HBD 2, PSA 99.57, QED 0.42
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C(C)C)ccc3=O)c2)CC1
InChIKey: VIGIIOIYKQWNCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 544.7, ALogP 5.27, HBA 6, HBD 2, PSA 99.57, QED 0.38
Compound (SMILES): Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N(C)C)CC3)c2)n1
InChIKey: RCQJIFGJZJTRMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 488.59, ALogP 3.68, HBA 6, HBD 2, PSA 99.57, QED 0.55
Compound (SMILES): CCN(C)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1
InChIKey: SBBKNHSKWMTPTC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using S-butyrylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 502.62, ALogP 4.07, HBA 6, HBD 2, PSA 99.57, QED 0.51
Compound (SMILES): Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N(C)C(C)C)CC3)c2)n1
InChIKey: PAIRUPCSIPKJNI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using S-butyrylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 4.45, HBA 6, HBD 2, PSA 99.57, QED 0.48
Compound (SMILES): CCN(C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1)C(C)C
InChIKey: TTWFRFONBLFDLL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using S-butyrylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 530.67, ALogP 4.84, HBA 6, HBD 2, PSA 99.57, QED 0.43
Compound (SMILES): Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)N3CCC(C(=O)N(C(C)C)C(C)C)CC3)c2)n1
InChIKey: LHMRCDVJRSFHMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 544.7, ALogP 5.23, HBA 6, HBD 2, PSA 99.57, QED 0.4
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3ncccc3=O)c2)CC1
InChIKey: NHOADDYVULGMNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 411.51, ALogP 2.4, HBA 5, HBD 1, PSA 87.54, QED 0.79
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccccc4C)ccc3=O)c2)CC1
InChIKey: WHUJCBBNYZVHDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 501.63, ALogP 4.38, HBA 5, HBD 1, PSA 87.54, QED 0.52
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccc(C)cc4)ccc3=O)c2)CC1
InChIKey: USMCVZXUHXYGOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.63, ALogP 4.38, HBA 5, HBD 1, PSA 87.54, QED 0.52
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4cccc(C)c4)ccc3=O)c2)CC1
InChIKey: JPESQXUDCAUFTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 501.63, ALogP 4.38, HBA 5, HBD 1, PSA 87.54, QED 0.52
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4cccc(Br)c4)ccc3=O)c2)CC1
InChIKey: MONZTIFYFBXRDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 566.5, ALogP 4.83, HBA 5, HBD 1, PSA 87.54, QED 0.44
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4cccc(Cl)c4)ccc3=O)c2)CC1
InChIKey: KQIBFHNJBHCPHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 522.05, ALogP 4.72, HBA 5, HBD 1, PSA 87.54, QED 0.49
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccc5ccccc5c4)ccc3=O)c2)CC1
InChIKey: PFXMJGKOKVRDAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 537.66, ALogP 5.22, HBA 5, HBD 1, PSA 87.54, QED 0.35
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4cccc5ccccc45)ccc3=O)c2)CC1
InChIKey: SAMJJGQZDCHXGY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using S-butyrylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 537.66, ALogP 5.22, HBA 5, HBD 1, PSA 87.54, QED 0.35
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)CC1
InChIKey: ZSIYWPWTGLCRLV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 512.61, ALogP 3.94, HBA 6, HBD 1, PSA 111.33, QED 0.52
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4)ccc3=O)c2)CC1
InChIKey: PTSXEYJPEIDXEN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using S-butyrylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 502.62, ALogP 4.15, HBA 6, HBD 2, PSA 99.57, QED 0.48
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4cccc5ccccc45)ccc3=O)c2)CC1
InChIKey: AHTJWRJUYHKWSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 552.68, ALogP 5.3, HBA 6, HBD 2, PSA 99.57, QED 0.31
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C)ccc3=O)c2)CC1
InChIKey: GGEPWAULQITNIU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using S-butyrylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 516.65, ALogP 4.46, HBA 6, HBD 2, PSA 99.57, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4cccc(C)c4)ccc3=O)c2)CC1
InChIKey: SNQNPNRRUGELSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.65, ALogP 4.46, HBA 6, HBD 2, PSA 99.57, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccc(C)cc4)ccc3=O)c2)CC1
InChIKey: OTBOYOJSNUAGAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.65, ALogP 4.46, HBA 6, HBD 2, PSA 99.57, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4ccccc4C(F)(F)F)ccc3=O)c2)CC1
InChIKey: SPEAWNRJASWQRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cerebral cortex homogenates using acetylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 570.62, ALogP 5.17, HBA 6, HBD 2, PSA 99.57, QED 0.39
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(-c4ccccc4)ccc3=O)c2)CC1
InChIKey: NFPYJBBTAYEVLC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using S-butyrylthiocholine iodide as substrate after 8 mins by Ellman's spectrophotometric method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 487.6, ALogP 4.07, HBA 5, HBD 1, PSA 87.54, QED 0.54
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(O)c3)ccc21
InChIKey: JCMUIWTYVPXEBS-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 406.61, ALogP 7.22, HBA 3, HBD 1, PSA 28.4, QED 0.32
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(C#N)cc3)ccc21
InChIKey: ODUMQQDSVNWLDI-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 415.63, ALogP 7.38, HBA 3, HBD 0, PSA 31.96, QED 0.29
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccccc3F)ccc21
InChIKey: ZXZOFAWWOVRZKW-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 408.61, ALogP 7.65, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(F)c3)ccc21
InChIKey: JPUOOFXMCKMELM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 408.61, ALogP 7.65, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: JWTHQVWMRJVOIZ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 468.71, ALogP 6.91, HBA 4, HBD 0, PSA 42.31, QED 0.26
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(S(=O)(=O)NC)cc3)ccc21
InChIKey: CVGQZPZCABDEEA-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 483.72, ALogP 6.42, HBA 4, HBD 1, PSA 54.34, QED 0.27
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIKey: BFWRAUFSZYBRKW-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.61, ALogP 8.53, HBA 2, HBD 0, PSA 8.17, QED 0.25
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccnc3)ccc21
InChIKey: IUKKXRCAZBNQOY-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 391.6, ALogP 6.91, HBA 3, HBD 0, PSA 21.06, QED 0.31
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(N(C)C)nc3)ccc21
InChIKey: AESUMZVPDCXARG-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 434.67, ALogP 6.97, HBA 4, HBD 0, PSA 24.3, QED 0.27
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccncc3F)ccc21
InChIKey: GREQWCDCQYKIDT-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 409.59, ALogP 7.04, HBA 3, HBD 0, PSA 21.06, QED 0.3
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cncnc3)ccc21
InChIKey: VAOWXFUTILSXBR-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.59, ALogP 6.3, HBA 4, HBD 0, PSA 33.95, QED 0.34
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(C#N)nc3)ccc21
InChIKey: GTGXNMDJBPTBRB-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant Icmt (unknown origin) expressed in Sf9 cells assessed as transfer of methyl group from [3H]-S-adenosylmethionine to [3H]-biotin-S-farnesyl-L-cysteine after 30 mins
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 417.6, ALogP 6.17, HBA 5, HBD 0, PSA 57.74, QED 0.33
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C)C5CC5)c4n3)cc21
InChIKey: ZLMYXZMBDPHCEG-HXPMCKFVSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/2 in human PBMC expressing CD14 assessed as inhibition of IFNgamma-induced STAT1 phosphorylation
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 419.49, ALogP 3.4, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@H](C)C5CC5)c4n3)cc21
InChIKey: ZLMYXZMBDPHCEG-CWTRNNRKSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/2 in human PBMC expressing CD14 assessed as inhibition of IFNgamma-induced STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 3.4, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@H](C)C(=O)N5CC(C#N)C5)c4n3)cc21
InChIKey: CIOIMVILPNRXTM-ZUOKHONESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 487.52, ALogP 1.97, HBA 7, HBD 3, PSA 153.1, QED 0.48
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C(=O)N5CC(C#N)C5)C5CC5)c4n3)cc21
InChIKey: KGNIKVYPAXDZAZ-FYYLOGMGSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/2 in human PBMC expressing CD14 assessed as inhibition of IFNgamma-induced STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.56, ALogP 2.36, HBA 7, HBD 3, PSA 153.1, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C(=O)N5CC(C#N)C5)C(C)(C)C)c4n3)cc21
InChIKey: WZRKPAUVPLLULB-QPPBQGQZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 1 hr by Topcount analysis
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 529.6, ALogP 3, HBA 7, HBD 3, PSA 153.1, QED 0.44
Compound (SMILES): CCCCCc1ccc(/C=C/[C@H](O)[C@@H](CO)NC)cc1
InChIKey: JYEXUQKROPHSEF-SFDDJJRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of sphingosine kinase 1 (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 277.41, ALogP 2.37, HBA 3, HBD 3, PSA 52.49, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](/C=C/P(=O)(O)O)(CF)N=[N+]=[N-])cc1
InChIKey: MBMZIIAGSNNZAJ-APHAIJBRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Activation of recombinant GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins by Cerenkov counting analysis
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 411.46, ALogP 6.23, HBA 2, HBD 2, PSA 106.29, QED 0.12
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](/C=C/P(=O)(O)O)(CO)N=[N+]=[N-])cc1
InChIKey: IUICHFFRDGVCQT-APHAIJBRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Activation of recombinant GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins by Cerenkov counting analysis
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 409.47, ALogP 5.26, HBA 3, HBD 3, PSA 126.52, QED 0.13
Compound (SMILES): COc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1OC
InChIKey: UBXKHAJFXICHHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 388.51, ALogP 4.69, HBA 4, HBD 0, PSA 24.94, QED 0.61
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2)CC1
InChIKey: GCBOCWXJTQDYBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 342.49, ALogP 4.98, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1
InChIKey: PPTNARLFCSSMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.49, ALogP 4.98, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: LLJUUVAHWAOVBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 342.49, ALogP 4.98, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1C
InChIKey: USLDCNLFZCAKMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 5.29, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c(C)c1
InChIKey: OWIDBBBKDHVHLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 5.29, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1
InChIKey: HKBCOKQTMGCZFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 5.29, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): Cc1cc(C)cc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1
InChIKey: RTRAQWFTPPYWRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 5.29, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1
InChIKey: PDGKPXGEVAKUDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 396.46, ALogP 5.69, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2F)CC1
InChIKey: SQRSNRRQWFPEGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 376.48, ALogP 4.82, HBA 3, HBD 0, PSA 15.71, QED 0.63