lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1
InChIKey: ZWPCJINLOLYZBQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.42, ALogP 3.78, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1F
InChIKey: LNCJYAZJFUDHSC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.41, ALogP 3.92, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(O)c1
InChIKey: FCUCMIIVLCLREX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.43, ALogP 3.35, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1cccc(OCCc2ccc3c(n2)NCCC3)c1
InChIKey: OCTQRAGMJGKHHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Cl)Cl
InChIKey: DGHLGBHZIKLZQQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.32, ALogP 4.42, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Br)Br
InChIKey: ITGKMDQIQJNXCY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.23, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2C)cc1
InChIKey: KYTAXLKGHVCDLJ-FMIVXFBMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 16407 nM (pChEMBL 4.789999961853027)
Descriptors: MW 264.33, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Binding affinity to Nezara viridula EcR
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: JABUVDMKOLFKGM-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.42, ALogP 3.01, HBA 4, HBD 2, PSA 58.92, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: FAVKNAGZQSEXNM-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: ORZPHDSNVICTTE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.28, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1
InChIKey: BNTMUQHWJSORQO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.47, ALogP 4.16, HBA 5, HBD 2, PSA 84.34, QED 0.48
Compound (SMILES): CC(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIKey: MNMNKSRAIMNXQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 328.41, ALogP 3.62, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1
InChIKey: ZWPCJINLOLYZBQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.42, ALogP 3.78, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(O)c1
InChIKey: FCUCMIIVLCLREX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 368.43, ALogP 3.35, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Br)Br
InChIKey: ITGKMDQIQJNXCY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 510.23, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Leptinotarsa decemlineata
UniProt: Q4W6C8
Assay: Binding affinity to Leptinotarsa decemlineata EcR
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): CC(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIKey: MNMNKSRAIMNXQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 328.41, ALogP 3.62, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1
InChIKey: ZWPCJINLOLYZBQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 3531 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.42, ALogP 3.78, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Binding affinity to Drosophila melanogaster EcR
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: JTGJUUGXOWUVQG-NTISSMGPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 370.47, ALogP 3.62, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 1787 nM (pChEMBL 5.75)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: JTGJUUGXOWUVQG-NTISSMGPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 370.47, ALogP 3.62, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)c(O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HKUVZSKOMPUWSJ-LSCFUAHRSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of AMPK alpha1/AMPKbeta1/AMPKgamma1 (unknown origin) using SAMS peptide as substrate incubated for 20 mins in presence of [gamma-32P]ATP by scintillation counter analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.37, ALogP -0.54, HBA 11, HBD 6, PSA 166.01, QED 0.31
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: FWJQPBJLSCVNSU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-RBZZARIASA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 after 20 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): CC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: PLVSLGFGXYLLNA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1
InChIKey: OSVOWNIXMSYPLB-FQEVSTJZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.36, ALogP 1.94, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): COc1cc2oc(=O)ccc2cc1O
InChIKey: SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 15870 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-KIDUDLJLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.55, ALogP -0.86, HBA 8, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIKey: ZLHZLMOSPGACSZ-NSHDSACASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.26, ALogP 2.67, HBA 7, HBD 0, PSA 88.65, QED 0.6
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIKey: OHKOGUYZJXTSFX-KZFFXBSXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 0.55, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: YRPIMMMBNUUYLG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 316.32, ALogP 3.33, HBA 7, HBD 1, PSA 89.62, QED 0.62
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat CB2 receptor
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of cdk9
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(Cl)c3)cc21
InChIKey: JTRXEPCDEVNYPE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 247.69, ALogP 2.02, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
InChIKey: OWFLADWRSCINST-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.39, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated U937 cells assessed as HSP27 phosphorylation after 30 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Nc1[nH]cnc2ncnc1-2
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: SVENPFFEMUOOGK-SDNWHVSQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged SIRT2 (unknown origin) by HPLC assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: JTGJUUGXOWUVQG-NTISSMGPSA-M
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.47, ALogP 3.62, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-ZDUSSCGKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: ORZPHDSNVICTTE-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 406.28, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIKey: DWFZBUWUXWZWKD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 20765 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.94, ALogP 5.24, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC
InChIKey: QEWSAPKRFOFQIU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in HEK293 cells using dibenzylfluorescein substrate substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRPKNNSABYPGBF-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 357.37, ALogP 0.05, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: QDZVXONVFRIVPN-VAWYXSNFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 234.3, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2C)cc1
InChIKey: KYTAXLKGHVCDLJ-FMIVXFBMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 264.33, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: FWJQPBJLSCVNSU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-RBZZARIASA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): CC1CN(CC(F)(F)F)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIKey: PLVSLGFGXYLLNA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of radiolabeled aldosterone from human MR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1
InChIKey: OSVOWNIXMSYPLB-FQEVSTJZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.36, ALogP 1.94, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): COc1cc2oc(=O)ccc2cc1O
InChIKey: SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 51480 nM (pChEMBL 4.289999961853027)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-KIDUDLJLSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.55, ALogP -0.86, HBA 8, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIKey: ZLHZLMOSPGACSZ-NSHDSACASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.26, ALogP 2.67, HBA 7, HBD 0, PSA 88.65, QED 0.6
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIKey: OHKOGUYZJXTSFX-KZFFXBSXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 0.55, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: YRPIMMMBNUUYLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.32, ALogP 3.33, HBA 7, HBD 1, PSA 89.62, QED 0.62
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(Cl)c3)cc21
InChIKey: JTRXEPCDEVNYPE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 247.69, ALogP 2.02, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
InChIKey: OWFLADWRSCINST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.39, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Nc1[nH]cnc2ncnc1-2
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: SVENPFFEMUOOGK-SDNWHVSQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of GST-tagged human recombinant SIRT2 (34 to 356 residues) expressed in Escherichia coli BL21 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 45 mins by fluorimetric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-ZDUSSCGKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIKey: DWFZBUWUXWZWKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.94, ALogP 5.24, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRPKNNSABYPGBF-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.37, ALogP 0.05, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: QDZVXONVFRIVPN-VAWYXSNFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.3, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2C)cc1
InChIKey: KYTAXLKGHVCDLJ-FMIVXFBMSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 264.33, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: FWJQPBJLSCVNSU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-RBZZARIASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 after 20 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1
InChIKey: OSVOWNIXMSYPLB-FQEVSTJZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.36, ALogP 1.94, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): COc1cc2oc(=O)ccc2cc1O
InChIKey: SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 87700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-KIDUDLJLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.55, ALogP -0.86, HBA 8, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIKey: ZLHZLMOSPGACSZ-NSHDSACASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.26, ALogP 2.67, HBA 7, HBD 0, PSA 88.65, QED 0.6
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIKey: OHKOGUYZJXTSFX-KZFFXBSXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 0.55, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: YRPIMMMBNUUYLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.32, ALogP 3.33, HBA 7, HBD 1, PSA 89.62, QED 0.62
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cdk2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
InChIKey: OWFLADWRSCINST-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.39, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Nc1[nH]cnc2ncnc1-2
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53