lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/N=C(\NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2
InChIKey: HDWQDOQEZGWTMP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.36, ALogP 1.58, HBA 6, HBD 2, PSA 96.49, QED 0.37
Compound (SMILES): CN/C(=C/[N+](=O)[O-])NCCCn1ccnc1
InChIKey: DEWXWZFDJZDCTP-CLFYSBASSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 20550 nM (pChEMBL 4.690000057220459)
Descriptors: MW 225.25, ALogP 0.16, HBA 6, HBD 2, PSA 85.02, QED 0.39
Compound (SMILES): O=[N+]([O-])/C=C(\NCCCn1ccnc1)NC1CCCCC1
InChIKey: HDDXBDVXNHDGLI-SDNWHVSQSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.37, ALogP 1.86, HBA 6, HBD 2, PSA 85.02, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1CC2
InChIKey: VBNISAQFHUFNMA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.3, ALogP 5.11, HBA 4, HBD 2, PSA 59.17, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1CCC2
InChIKey: RIAKILITLYSECT-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of human HRI kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.32, ALogP 5.5, HBA 4, HBD 2, PSA 59.17, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)C1=C(C(c3ccc(Br)cc3)O2)C(c2ccc(Br)cc2)n2ncnc2N1C
InChIKey: YVBPVLXAHZCKBM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase reporter assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 564.28, ALogP 6.7, HBA 5, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2N)c1
InChIKey: MMTMLJZCVSAZFC-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 566.6, ALogP 4.24, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1cc(C)ccn1
InChIKey: HUIVUZCGJQLTSS-DEOSSOPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 608.64, ALogP 4.61, HBA 7, HBD 4, PSA 146.72, QED 0.19
Compound (SMILES): Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCN)c1
InChIKey: AIBKMZWFGWJRQW-LJAQVGFWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 755.81, ALogP 3.6, HBA 11, HBD 5, PSA 200.43, QED 0.08
Compound (SMILES): O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccccc1
InChIKey: UCINYWOMCUWJGL-SDNWHVSQSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 287.32, ALogP 2.05, HBA 6, HBD 2, PSA 85.02, QED 0.44
Compound (SMILES): O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc(Cl)cc1
InChIKey: AHMWQBFFLQZFLD-GXDHUFHOSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.77, ALogP 2.7, HBA 6, HBD 2, PSA 85.02, QED 0.44
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNC1=NCCCN1
InChIKey: WVVNTARUPZRDCO-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 557.6, ALogP 2.36, HBA 8, HBD 5, PSA 155.14, QED 0.2
Compound (SMILES): O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: FICHGENUBRNSQB-GXDHUFHOSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.32, ALogP 3.07, HBA 6, HBD 2, PSA 85.02, QED 0.43
Compound (SMILES): O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1cccc2ccccc12
InChIKey: LJMAPFLXMUVIPL-QGOAFFKASA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.38, ALogP 3.2, HBA 6, HBD 2, PSA 85.02, QED 0.37
Compound (SMILES): COc1ccc(N/C(=C/[N+](=O)[O-])NCCCn2ccnc2)cc1
InChIKey: LSMOUNDUZYEXRV-RVDMUPIBSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 317.35, ALogP 2.06, HBA 7, HBD 2, PSA 94.25, QED 0.42
Compound (SMILES): CN1C2=C(C(c3ccc(Cl)cc3)Oc3ccccc32)C(c2ccc(Cl)cc2)n2ncnc21
InChIKey: TVZQVERUCXVELL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase reporter assay
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 461.35, ALogP 6.17, HBA 5, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): COc1ccc(N/C(=C/[N+](=O)[O-])NCCCn2ccnc2)cc1OC
InChIKey: LXZNHRGEPJBPNK-LFIBNONCSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.38, ALogP 2.07, HBA 8, HBD 2, PSA 103.48, QED 0.39
Compound (SMILES): O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2
InChIKey: SJRLWXJFFDMDKB-LFIBNONCSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 345.36, ALogP 1.82, HBA 8, HBD 2, PSA 103.48, QED 0.43
Compound (SMILES): S=C1Nc2ccccc2CN1CCCn1ccnc1
InChIKey: ZIKKEYGWASHMMZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 272.38, ALogP 2.49, HBA 3, HBD 1, PSA 33.09, QED 0.87
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccccn1
InChIKey: ZKGCNKVDPWEGNL-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 538.55, ALogP 3.54, HBA 7, HBD 4, PSA 143.64, QED 0.2
Compound (SMILES): Cc1cccc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2N)n1
InChIKey: IALCADUNFMACEG-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 566.6, ALogP 4.24, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCOCCOCCOCCN)c1
InChIKey: NXLUFIUFDMMQQF-DHUJRADRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 887.97, ALogP 3.65, HBA 14, HBD 5, PSA 228.12, QED 0.06
Compound (SMILES): COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1cc(C)ccn1
InChIKey: OMISPTOHCAHRQR-PMERELPUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 770.82, ALogP 4.29, HBA 11, HBD 4, PSA 183.64, QED 0.09
Compound (SMILES): N=C(N)NCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: LICKHERMNUKXHP-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 503.5, ALogP 1.51, HBA 6, HBD 6, PSA 180.62, QED 0.12
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1ccccn1
InChIKey: AEFPUSNNPXBSKD-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 552.58, ALogP 3.93, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): N=C(N)NCCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: NENWIXCUUFUHIH-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 517.53, ALogP 1.9, HBA 6, HBD 6, PSA 180.62, QED 0.11
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: LRJXQAWFNQBGLZ-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 578.61, ALogP 4.03, HBA 7, HBD 4, PSA 143.64, QED 0.2
Compound (SMILES): CN/C(=N/C#N)NCCCn1ccnc1
InChIKey: AWYYJILZWWTHGI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 78.03, QED 0.31
Compound (SMILES): Cc1csc2c1NC(=S)N(CCCn1ccnc1)C2
InChIKey: PHEYUECIVOQIOV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 292.43, ALogP 2.86, HBA 4, HBD 1, PSA 33.09, QED 0.88
Compound (SMILES): S=C1Nc2sc3c(c2CN1CCCn1ccnc1)CCCC3
InChIKey: QQUPPFYDTRYTSI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.5, ALogP 3.43, HBA 4, HBD 1, PSA 33.09, QED 0.87
Compound (SMILES): S=C1Nc2sc3c(c2CN1CCCn1ccnc1)CCC3
InChIKey: MHBJKYOGBIAUFL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 318.47, ALogP 3.04, HBA 4, HBD 1, PSA 33.09, QED 0.88
Compound (SMILES): Brc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1
InChIKey: HNNGTASVWGJHBY-XZOQPEGZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of ligase activity of human MDM2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.23, ALogP 6.02, HBA 5, HBD 1, PSA 49.22, QED 0.44
Compound (SMILES): CN1C2=C(C(c3ccc(Cl)cc3)Oc3ccccc32)C(c2ccc(Br)cc2)n2ncnc21
InChIKey: PQGSGKGNJOWFEG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase reporter assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 505.8, ALogP 6.28, HBA 5, HBD 0, PSA 43.18, QED 0.32
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCc1ccc2c(n1)NCCC2
InChIKey: GFGRBKXJVOAPLF-DEOSSOPVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 592.64, ALogP 4.42, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: WGHOQSIOKMBZIJ-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 620.65, ALogP 4.4, HBA 7, HBD 4, PSA 146.72, QED 0.22
Compound (SMILES): NCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIKey: MKIOVSFGHYIVDB-LJAQVGFWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 782.84, ALogP 3.26, HBA 12, HBD 6, PSA 212.46, QED 0.08
Compound (SMILES): NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIKey: OSNKDBJRGIQKQV-DHUJRADRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 915, ALogP 3.31, HBA 15, HBD 6, PSA 240.15, QED 0.05
Compound (SMILES): COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIKey: OTGFOVKWHHNDHF-PMERELPUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 797.85, ALogP 3.95, HBA 12, HBD 5, PSA 195.67, QED 0.08
Compound (SMILES): Cc1cc2c(cc1F)OC(c1ccc(Br)cc1)C1=C2N(C)c2ncnn2C1c1ccc(Br)cc1
InChIKey: SPIVDVDFJKYYRU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase reporter assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 582.27, ALogP 6.83, HBA 5, HBD 0, PSA 43.18, QED 0.26
Compound (SMILES): S=C1Nc2sc3c(c2CN1CCCn1ccnc1)CCCCCC3
InChIKey: ZBOKQALXBQUHDC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.55, ALogP 4.21, HBA 4, HBD 1, PSA 33.09, QED 0.83
Compound (SMILES): Cc1cn(CCCN2Cc3ccccc3NC2=S)cn1
InChIKey: ZIBBFMLJCXQTQU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 286.4, ALogP 2.79, HBA 3, HBD 1, PSA 33.09, QED 0.88
Compound (SMILES): Cc1cncn1CCCN1Cc2ccccc2NC1=S
InChIKey: JETHNVUVDPOGTJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 286.4, ALogP 2.79, HBA 3, HBD 1, PSA 33.09, QED 0.88
Compound (SMILES): O=C(NO)c1cc2ccn(Cc3ccc(F)cc3F)c2cn1
InChIKey: GBDSVYWUZNYVHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 303.27, ALogP 2.48, HBA 4, HBD 2, PSA 67.15, QED 0.58
Compound (SMILES): CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: BQXRBRILGVDRAQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 356.42, ALogP 2.37, HBA 5, HBD 4, PSA 90.82, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(-c2csc(CS(=O)(=O)c3ccccc3)n2)c(=O)[nH]c1C
InChIKey: DYHPOLTXTOPHPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 418.5, ALogP 2.96, HBA 7, HBD 1, PSA 106.19, QED 0.62
Compound (SMILES): CCCc1[nH]c(=O)c(-c2csc(CS(=O)(=O)c3ccccc3)n2)cc1C(=O)OCC
InChIKey: PXUGMWMLQCLZNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 446.55, ALogP 3.6, HBA 7, HBD 1, PSA 106.19, QED 0.53
Compound (SMILES): CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OC1CCCN(C)C1
InChIKey: WKEZGEHTYROLRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 438.55, ALogP 3.93, HBA 7, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): CCN(CC)CC(C)OC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C
InChIKey: BYFFLCLXJMXMTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 454.6, ALogP 4.57, HBA 7, HBD 1, PSA 88.18, QED 0.48
Compound (SMILES): CC1(C)CC(=O)c2ccc(-c3cccc(C#N)c3)cc21
InChIKey: QOMXAHVZUHUTPD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 261.32, ALogP 4.09, HBA 2, HBD 0, PSA 40.86, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2ccc(-c3cccc(Cl)c3)cc21
InChIKey: MLEKUDPUDCDRFM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 270.76, ALogP 4.87, HBA 1, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: NWQXBEWHTDRJIP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 4, PSA 90.82, QED 0.59
Compound (SMILES): CC(C)(Cc1ccc(OC(F)(F)F)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: LSTBXVZQFKQYRO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 440.42, ALogP 3.27, HBA 6, HBD 4, PSA 100.05, QED 0.49
Compound (SMILES): CC(C)(Cc1ccc(C(=O)O)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: COPPGCCJNUJUPY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 400.43, ALogP 2.07, HBA 6, HBD 5, PSA 128.12, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(-c2csc(CS(=O)(=O)c3ccccc3)n2)c(=O)[nH]c1COCc1ccccc1
InChIKey: FKAZCQZUYQPWFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 524.62, ALogP 4.37, HBA 8, HBD 1, PSA 115.42, QED 0.31
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(Cl)c3)n2)c(=O)[nH]c1C
InChIKey: FTQZKKZJHPMZQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.84, ALogP 3.7, HBA 6, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)c1
InChIKey: QFAHPWBXTBJXGW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 4, PSA 90.82, QED 0.59
Compound (SMILES): CC(C)(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: UICJAHNVFDQTOS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 400.43, ALogP 2.07, HBA 6, HBD 5, PSA 128.12, QED 0.45
Compound (SMILES): Cc1cncn1CCCN/C(=N\C#N)Nc1ccc(Cl)c(Cl)c1
InChIKey: FDKNRLYSKSZJND-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.24, ALogP 3.43, HBA 4, HBD 2, PSA 78.03, QED 0.37
Compound (SMILES): Cc1cncn1CCCN/C(=N\C#N)Nc1ccc(-c2ccccc2)cc1
InChIKey: AKIDTQDSZDLNDB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.45, ALogP 3.79, HBA 4, HBD 2, PSA 78.03, QED 0.3
Compound (SMILES): CCN(CC)CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C
InChIKey: IPSJLLWTAZLENF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.57, ALogP 4.18, HBA 7, HBD 1, PSA 88.18, QED 0.5
Compound (SMILES): CC1(C)CC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc21
InChIKey: CAOICKPXCSBGBD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 305.2, ALogP 5.52, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): Cc1cncn1CCCN1Cc2c(sc3c2CCCCCC3)NC1=S
InChIKey: RWLDZVBHKPEKJQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 374.58, ALogP 4.51, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(N)c3)n2)c(=O)[nH]c1C
InChIKey: VSLRVJBKRNJMHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.41, ALogP 2.63, HBA 7, HBD 2, PSA 110.96, QED 0.7
Compound (SMILES): CCN(CC)CCCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C
InChIKey: IRLVKSQKZPUCOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 454.6, ALogP 4.57, HBA 7, HBD 1, PSA 88.18, QED 0.36
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CCC2=O
InChIKey: XVSODNPIAYLLLF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 236.27, ALogP 2.69, HBA 3, HBD 0, PSA 45.79, QED 0.76
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)CC2=O
InChIKey: FONRQGOIDLCXEF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 264.33, ALogP 3.43, HBA 3, HBD 0, PSA 45.79, QED 0.79
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)C(C)(C)CC3=O)c1
InChIKey: IQXQUXAACBOTRO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 250.34, ALogP 4.53, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): CC1(C)C/C(=N\O)c2ccc(-c3cccc(C#N)c3)cc21
InChIKey: JIKHATGBFZSJGW-LVZFUZTISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 276.34, ALogP 4.08, HBA 3, HBD 1, PSA 56.38, QED 0.63
Compound (SMILES): CC1(C)C/C(=N\O)c2ccc(-c3cccc(Cl)c3)cc21
InChIKey: SZTKJQVTAVDNNQ-KNTRCKAVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 285.77, ALogP 4.87, HBA 2, HBD 1, PSA 32.59, QED 0.59
Compound (SMILES): CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c(CO)c1
InChIKey: VQEMFMLRSUWWRL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 315.41, ALogP 2.53, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cncn1CCCN1Cc2cc(Cc3ccccc3)sc2NC1=S
InChIKey: UQCIRXOGINVNMD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.56, ALogP 4.45, HBA 4, HBD 1, PSA 33.09, QED 0.64
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CC/C2=N/O
InChIKey: QRUVBVHUNJLCPF-VKAVYKQESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 251.29, ALogP 2.69, HBA 4, HBD 1, PSA 61.31, QED 0.63
Compound (SMILES): Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: GNYGREHDOGDLAF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.44, ALogP 2.84, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): CCc1ccc(CC(C)(C)NCC(O)c2ccc(O)c(CO)c2)cc1
InChIKey: INKVULNHJBATSM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.47, ALogP 3.09, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): Cc1sc2c(c1-c1ccccc1)CN(CCCn1cncc1C)C(=S)N2
InChIKey: NAZRETGWZNRGHW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.56, ALogP 4.83, HBA 4, HBD 1, PSA 33.09, QED 0.64
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cnc(C)c2)cc1OC
InChIKey: WBMNLCQLBFBMPR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 334.45, ALogP 2.59, HBA 5, HBD 2, PSA 60.34, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(NCC(C)C)c3)n2)c(=O)[nH]c1C
InChIKey: DIWRYQKRDLUVMY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.52, ALogP 4.11, HBA 7, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(NCCN(CC)CC)c3)n2)c(=O)[nH]c1C
InChIKey: KSIJGQVGLOGHKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 455.58, ALogP 3.8, HBA 8, HBD 2, PSA 100.21, QED 0.45
Compound (SMILES): CC1C/C(=N/O)c2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: KILRDCUJPOLGKG-SDXDJHTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 61.31, QED 0.64
Compound (SMILES): CC1(C)C/C(=N\O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc21
InChIKey: FFUGFHFZKYRCRZ-CAPFRKAQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 320.22, ALogP 5.52, HBA 2, HBD 1, PSA 32.59, QED 0.54
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)C(C)(C)C/C3=N\O)c1
InChIKey: DGLUZDYUQQPHSB-HTXNQAPBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 265.36, ALogP 4.52, HBA 2, HBD 1, PSA 32.59, QED 0.6
Compound (SMILES): O=C1OC(c2ccccc2)=N/C1=C\c1cccnc1
InChIKey: VLVHAYVBYFGEEF-LCYFTJDESA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 250.26, ALogP 2.43, HBA 4, HBD 0, PSA 51.55, QED 0.61
Compound (SMILES): COc1ccc(C2(C(=S)NCCCn3cnc(C)c3)CC2)cc1OC
InChIKey: GBHYUFOHFRLKRV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 359.5, ALogP 3.25, HBA 5, HBD 1, PSA 48.31, QED 0.58
Compound (SMILES): Cc1cncn1CCCN/C(=N\C#N)Nc1ccc2c(c1)OCCO2
InChIKey: MTVNYDIMGJIWEF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.39, ALogP 1.89, HBA 6, HBD 2, PSA 96.49, QED 0.37
Compound (SMILES): COc1cc(N/C(=N/C#N)NCCCn2cncc2C)cc(OC)c1OC
InChIKey: PGBCZFHOYGHCLS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.43, ALogP 2.15, HBA 7, HBD 2, PSA 105.72, QED 0.32
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(NC)c3)n2)c(=O)[nH]c1C(C)C
InChIKey: IZOFFSRJFXHBHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.49, ALogP 3.9, HBA 7, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(OC)c3)n2)c(=O)[nH]c1C(C)C
InChIKey: MIADYWDEYBVZMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.47, ALogP 3.87, HBA 7, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): CC(C)(Cc1cccc(C(F)(F)F)c1)NCC(O)c1ccc(O)c(CO)c1
InChIKey: DJEDYNVJZQDFIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 383.41, ALogP 3.55, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CCc1ccc(CC(C)(C)NCC(O)c2cc(Cl)c(N)c(Cl)c2)cc1
InChIKey: DWGASVHSRMHZLO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.35, ALogP 4.78, HBA 3, HBD 3, PSA 58.28, QED 0.61
Compound (SMILES): O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cccnc1
InChIKey: GFGMISOSPOPSHN-NOCYUORASA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.09, HBA 4, HBD 0, PSA 51.55, QED 0.64
Compound (SMILES): Cc1cncn1CCCN/C(=C\[N+](=O)[O-])NC1CCCCC1
InChIKey: ZOWJSWANGDEHQV-RVDMUPIBSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 307.4, ALogP 2.17, HBA 6, HBD 2, PSA 85.02, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C
InChIKey: MUDAPTILNSVOOR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 341.39, ALogP 3.05, HBA 6, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(F)(F)F
InChIKey: UEXWDCGIVHMHJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 11489 nM (pChEMBL 4.940000057220459)
Descriptors: MW 395.36, ALogP 3.76, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C/C2=N/O
InChIKey: LMKPBKZHGVGOGJ-CYVLTUHYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 279.34, ALogP 3.42, HBA 4, HBD 1, PSA 61.31, QED 0.64
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CCC2O
InChIKey: YJOXGGIBRYUHOB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 238.29, ALogP 2.54, HBA 3, HBD 1, PSA 48.95, QED 0.83
Compound (SMILES): CC1CC(O)c2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: JQJZUJOSCOJKOM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 252.32, ALogP 3.1, HBA 3, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): O=C(O)c1cc2ccn(Cc3ccccc3F)c2cn1
InChIKey: WGSDPMWBKJLLJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.26, ALogP 2.92, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1cc2ccn(Cc3ccc(F)cc3F)c2cn1
InChIKey: TVOQXBSNGFJAQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 288.25, ALogP 3.06, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): O=C(O)c1cc2ccn(Cc3ccc(F)cc3)c2cn1
InChIKey: XHJOZDWPZWBQGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assay
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 270.26, ALogP 2.92, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CCc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
InChIKey: YGZMWTZAPLFLCO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 4, PSA 90.82, QED 0.55
Compound (SMILES): CC(C)c1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
InChIKey: NUVMTNRDBTVIOF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 398.5, ALogP 3.49, HBA 5, HBD 4, PSA 90.82, QED 0.54
Compound (SMILES): Cc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1ccc(Cl)cc1
InChIKey: IQWGGJDJNCSIRV-XNTDXEJSSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 335.8, ALogP 3.01, HBA 6, HBD 2, PSA 85.02, QED 0.44
Compound (SMILES): Cc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1
InChIKey: XJRNFGBWDPSCST-XNTDXEJSSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 369.35, ALogP 3.38, HBA 6, HBD 2, PSA 85.02, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1CC
InChIKey: TVRXNAHDMVOXOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 355.42, ALogP 3.3, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)CC2O
InChIKey: GNNBXNHGPBKBJR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 266.34, ALogP 3.28, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): O=C(O)c1cc2ccn(Cc3ccc(F)c(F)c3F)c2cn1
InChIKey: MHZOBGALHUBLTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 306.24, ALogP 3.2, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): O=C(O)c1cc2ccn(Cc3cccc(Cl)c3F)c2cn1
InChIKey: LAVMVEIMEUTRHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli assessed as strand transfer activity by scintillation proximity assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 304.71, ALogP 3.58, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CC(C)(Cc1ccc(C(C)(C)C)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: SKZDPAAFWZKONG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 412.53, ALogP 3.66, HBA 5, HBD 4, PSA 90.82, QED 0.54
Compound (SMILES): CC(C)(Cc1ccc(-c2ccccc2)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: DUCGRYYHGISZDT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 432.52, ALogP 4.03, HBA 5, HBD 4, PSA 90.82, QED 0.42
Compound (SMILES): CC(C)c1ccc(CC(C)(C)NCC(O)c2cc(Cl)c(N)c(Cl)c2)cc1
InChIKey: WURWPCGAPCARMP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 395.37, ALogP 5.34, HBA 3, HBD 3, PSA 58.28, QED 0.55
Compound (SMILES): CC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: HFMVPHZRVZPYOC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 389.27, ALogP 4.5, HBA 3, HBD 3, PSA 58.28, QED 0.64
Compound (SMILES): Nc1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIKey: NTKYDIXDAVHHLS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease patient brain homogenate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 244.29, ALogP 3.68, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)CC2(C)O
InChIKey: PBLRRGSQVHWSFP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 280.37, ALogP 3.45, HBA 3, HBD 1, PSA 48.95, QED 0.87
Compound (SMILES): Cc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1cccc2ccccc12
InChIKey: MZWZFXWFIXEMPR-CPNJWEJPSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 351.41, ALogP 3.51, HBA 6, HBD 2, PSA 85.02, QED 0.37