lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: FCXCNDHEICKHMB-QHCPKHFHSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 645.72, ALogP 4.21, HBA 7, HBD 1, PSA 130.16, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: FCXCNDHEICKHMB-HSZRJFAPSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 645.72, ALogP 4.21, HBA 7, HBD 1, PSA 130.16, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: AFFKILKRCQTYFJ-QFIPXVFZSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 659.71, ALogP 3.73, HBA 8, HBD 1, PSA 147.23, QED 0.49
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: CUKVPVAQKUDUCX-FQEVSTJZSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 545.61, ALogP 2.56, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): O=C([C@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: CUKVPVAQKUDUCX-HXUWFJFHSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 545.61, ALogP 2.56, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)N1
InChIKey: QEZJBOCRIJFLSU-IBGZPJMESA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.59, ALogP 2.09, HBA 6, HBD 2, PSA 129.72, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1
InChIKey: OOYFOUHICCOHRQ-CVLSMVSNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 810.95, ALogP 4.11, HBA 8, HBD 8, PSA 250.81, QED 0.06
Compound (SMILES): NC(=O)C1(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4ccccc4[nH]3)cc2)CCCCC1
InChIKey: CJSJCPSXRGQDKE-KYAQHZTFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 0.305 nM (pChEMBL 9.520000457763672)
Descriptors: MW 793.93, ALogP 3.77, HBA 9, HBD 8, PSA 250.39, QED 0.04
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)c2cccc(Nc3nc4cc(Br)ccc4[nH]3)c2)CCCCC1
InChIKey: QWIJSVXVEPHLFX-IDPUZZCCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 858.8, ALogP 4.61, HBA 9, HBD 8, PSA 250.39, QED 0.05
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)CCc2ccc(Nc3nc4cc(Br)ccc4[nH]3)cc2)CCCCC1
InChIKey: KXZVOFJZEJPONQ-BQSWYOCVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 378.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 886.85, ALogP 4.93, HBA 9, HBD 8, PSA 250.39, QED 0.04
Compound (SMILES): Cc1ccc2[nH]c(Nc3ccc(C(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc2c1
InChIKey: BEYSUVLDGBAATA-QTLFVIRPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 793.93, ALogP 4.15, HBA 9, HBD 8, PSA 250.39, QED 0.05
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4ccccc4s3)cc2)CCCCC1
InChIKey: OIMQYWATTYNADK-OXIOLLRCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 0.0525 nM (pChEMBL 10.279999732971191)
Descriptors: MW 810.98, ALogP 4.51, HBA 10, HBD 7, PSA 234.6, QED 0.05
Compound (SMILES): Cc1cccc2oc(Nc3ccc(CC(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12
InChIKey: SUPGBSSFNJDXNH-OXIOLLRCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 808.94, ALogP 4.35, HBA 10, HBD 7, PSA 247.74, QED 0.05
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4ccccc4o3)cc2)CCCCC1
InChIKey: KCHWAIVFBMDFOL-OXIOLLRCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 794.91, ALogP 4.04, HBA 10, HBD 7, PSA 247.74, QED 0.05
Compound (SMILES): Cc1cccc2oc(Nc3ccc(C(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12
InChIKey: FYASYDXNZCOYMY-YCKQIAHZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 794.91, ALogP 4.42, HBA 10, HBD 7, PSA 247.74, QED 0.05
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)c2ccc(Nc3nc4ccccc4o3)cc2)CCCCC1
InChIKey: YCWAOGSQMPJZPY-YCKQIAHZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 780.88, ALogP 4.11, HBA 10, HBD 7, PSA 247.74, QED 0.05
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)c2ccc(Nc3nc4ccccc4s3)cc2)CCCCC1
InChIKey: RPYHKNXKWKZJCZ-YCKQIAHZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide
Measurement: IC50 = 346.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 796.95, ALogP 4.58, HBA 10, HBD 7, PSA 234.6, QED 0.05
Compound (SMILES): O=C(O)COc1ccc2occ(C(=O)c3ccccc3)c2c1
InChIKey: KBXOJEAZTMJGBZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6485 nM (pChEMBL 5.190000057220459)
Descriptors: MW 296.28, ALogP 3.13, HBA 4, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCc2ccccc21
InChIKey: NWLAYUVGWMPNSG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 263.3, ALogP 3.64, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)n(Cc3ccccc3)c2c1
InChIKey: OHZOKKGTLRVETE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 0, PSA 35.14, QED 0.69
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NC4CCCCC4)ncnc32)cc1
InChIKey: ICLCHVCUUGMJML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat brain
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.81, ALogP 7.19, HBA 5, HBD 1, PSA 55.63, QED 0.34
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2cccc(OC)c12
InChIKey: TWUFGLWMAXGSGS-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase activity by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(F)c2)c2cccc(OC)c12
InChIKey: HLBHMUUNXSMTGA-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase activity by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.4, ALogP 4.03, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cc(O)cc5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: LXFPQYIZOTVJFQ-YICZSILRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.0298 nM (pChEMBL 10.529999732971191)
Descriptors: MW 617.7, ALogP -1.55, HBA 10, HBD 6, PSA 187.79, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: MFWXFNOXLDIPDQ-YSTOQKLRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125]I-echistatin from alphaVbeta3 integrin expressed in human U87MG cells by competitive binding assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(N)=O
InChIKey: VZGJNCHEUPMLPM-OFCHAIAPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I][Tyr4]BBN form integrin alphaVbeta3 receptor in human PC3 cells
Measurement: IC50 = 78.96 nM (pChEMBL 7.099999904632568)
Descriptors: MW 940.14, ALogP -1.75, HBA 12, HBD 12, PSA 360.37, QED 0.04
Compound (SMILES): Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: LHVLYDTWLCHLHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 291.31, ALogP 2.79, HBA 4, HBD 2, PSA 70.91, QED 0.57
Compound (SMILES): Cn1c(-c2c(O)c3ccccc3[nH]c2=O)nc2ccccc21
InChIKey: VUWFDMHOFQDZTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 291.31, ALogP 2.79, HBA 4, HBD 2, PSA 70.91, QED 0.57
Compound (SMILES): Cn1c(-c2c(O)c3ccccc3n(C)c2=O)nc2ccccc21
InChIKey: ZDQDOKWXXVKASN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.34, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.59
Compound (SMILES): NC(=O)CCCCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKQSSTUVJDMJEJ-RVXWVPLUSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 423.43, ALogP -1.2, HBA 11, HBD 5, PSA 200.73, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: KBPRRDJOCKWMHQ-IQOPSHNNSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 549.59, ALogP -3.06, HBA 12, HBD 9, PSA 282.5, QED 0.06
Compound (SMILES): NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: XBZOZZWDQFYHMN-NKGQZSHQSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 521.58, ALogP -2.2, HBA 12, HBD 7, PSA 246.62, QED 0.13
Compound (SMILES): NCCNC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FGZKEQDXWUHLMD-MOROJQBDSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 436.47, ALogP -2.22, HBA 11, HBD 6, PSA 203.53, QED 0.22
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN1
InChIKey: YVKBOZCWSWAIOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 230.27, ALogP 0.87, HBA 3, HBD 3, PSA 83.8, QED 0.72
Compound (SMILES): CC(C)N1CCC1(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: GVDAQOCOWNDZSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 272.35, ALogP 1.99, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CC(C)N1CC(C)(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: FTZIRHPRWCGCTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 272.35, ALogP 1.64, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CC(C)N1CCCC1(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: RJELEZQKILTGCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 286.38, ALogP 2.38, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1C1CCC1
InChIKey: IGZLGFQFXDRWON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 298.39, ALogP 2.53, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: WSPJCXDAFUSHQL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL10 induced calcium flux by [35S]GTPgammaS binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 532.53, ALogP 6.93, HBA 2, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): NC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: NGZFECHQBATTIB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.43, ALogP 4.77, HBA 2, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): NS(=O)(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: CQRATEQQEZFVNL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 492.48, ALogP 3.9, HBA 3, HBD 1, PSA 66.64, QED 0.69
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)CN1
InChIKey: RPIHNHCHUCLQRX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.39, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC1=C2O[C@]3(O)C=C2C(=C(O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C
InChIKey: HKLDUJXJTQJSEJ-OLXNOMCWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of interaction between GST-tagged Bcl-xl and Bak by fluorescence polarization assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 486.65, ALogP 5.13, HBA 6, HBD 3, PSA 96.22, QED 0.41
Compound (SMILES): CCN(C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc(C)n1
InChIKey: QHQFOBUXHCEYNJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 547.08, ALogP 4.38, HBA 7, HBD 0, PSA 92.28, QED 0.37
Compound (SMILES): CCN(C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cnc(C)cn1
InChIKey: ZRZRIQACDKFLPN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.07, ALogP 3.77, HBA 8, HBD 0, PSA 105.17, QED 0.38
Compound (SMILES): CCN(C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccn(C)n1
InChIKey: RHNCEVPYSOOJRS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.05, ALogP 3.41, HBA 8, HBD 0, PSA 97.21, QED 0.39
Compound (SMILES): CCN(C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cc(C)n(C)n1
InChIKey: UWSLMTIROKRJOV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 550.08, ALogP 3.71, HBA 8, HBD 0, PSA 97.21, QED 0.38
Compound (SMILES): CCO[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: SFLDOYMGTGAPKO-TZIWHRDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 523.03, ALogP 5.92, HBA 7, HBD 2, PSA 68.3, QED 0.29
Compound (SMILES): CS(=O)(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: SHMDVAIGKWZURP-UYAOXDASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 573.07, ALogP 4.86, HBA 9, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): CCC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: MKBPBVLIFVBKCV-TZIWHRDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 551.04, ALogP 5.84, HBA 8, HBD 2, PSA 85.37, QED 0.22
Compound (SMILES): O=c1c([C@H](c2ccc([N+](=O)[O-])cc2)n2ccnc2)coc2ccccc12
InChIKey: GQUCRMYPRQVAIK-SFHVURJKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.33, ALogP 3.54, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: OFNCRSCSSBSRLH-QFIPXVFZSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 587.64, ALogP 2.82, HBA 6, HBD 1, PSA 120.93, QED 0.56
Compound (SMILES): CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: JFPHZEPZNXSNSJ-QHCPKHFHSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 615.7, ALogP 3.45, HBA 6, HBD 1, PSA 120.93, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: JFLCMQLJIGPPDH-QHCPKHFHSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 629.72, ALogP 3.84, HBA 6, HBD 1, PSA 120.93, QED 0.52
Compound (SMILES): CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: WNOXBWBWUOWWNS-DEOSSOPVSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 643.75, ALogP 4.23, HBA 6, HBD 1, PSA 120.93, QED 0.48
Compound (SMILES): CN(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: CVIGLQTTWLTQEY-QHCPKHFHSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 630.71, ALogP 2.36, HBA 7, HBD 1, PSA 124.17, QED 0.48
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)C1CCCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: UEYJJECWJGJDKU-SANMLTNESA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 655.76, ALogP 4.38, HBA 6, HBD 1, PSA 120.93, QED 0.47
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)c1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: LXMVIRZQJKZCNH-SANMLTNESA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 649.71, ALogP 4.11, HBA 6, HBD 1, PSA 120.93, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIKey: IXLRWKPASUYBNA-NDEPHWFRSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 692.78, ALogP 4.18, HBA 7, HBD 1, PSA 124.17, QED 0.38
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)c1ccncc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: WAWYMBXODUTKBX-VWLOTQADSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 650.7, ALogP 3.51, HBA 7, HBD 1, PSA 133.82, QED 0.41
Compound (SMILES): CCNC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: XIZVLGVGWZCHHV-QFIPXVFZSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 616.68, ALogP 3, HBA 6, HBD 2, PSA 132.96, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: IVGIETSLCFMRPI-QHCPKHFHSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 644.74, ALogP 3.78, HBA 6, HBD 2, PSA 132.96, QED 0.49
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)Nc1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: XVNXQYZVQVAWDS-SANMLTNESA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 664.73, ALogP 4.5, HBA 6, HBD 2, PSA 132.96, QED 0.38
Compound (SMILES): Oc1csc(Cc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1
InChIKey: QOOSZVJRQSFDSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.47, ALogP 5.23, HBA 5, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(F)c2F)c2cccc(OC)c12
InChIKey: VHLTXPGJAPSEAN-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase activity by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.39, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2F)c2cccc(OC)c12
InChIKey: YWZCLODXYXEOJW-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase activity by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.39, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)ccc2F)c2cccc(OC)c12
InChIKey: BWGHHWSYJIRSQP-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase activity by ELISA
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.39, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(F)cccc2F)c2cccc(OC)c12
InChIKey: MFNXYTUSFKARCS-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase activity by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 415.39, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.27
Compound (SMILES): CNc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: QVGVBYVGAVEJHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 290.33, ALogP 3.11, HBA 3, HBD 3, PSA 73.57, QED 0.53
Compound (SMILES): CN(C)c1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: UYTJXDFQTNTAET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 304.35, ALogP 3.14, HBA 3, HBD 2, PSA 64.78, QED 0.6
Compound (SMILES): CCC1CCN(C)C(Nc2c(-c3nc4ccccc4[nH]3)c(=O)[nH]c3ccccc23)C1
InChIKey: TVMVUMUJXVSING-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.51, ALogP 4.56, HBA 4, HBD 3, PSA 76.81, QED 0.47
Compound (SMILES): NCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JXGFPPGGBIUPLH-QCUYGVNKSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 450.5, ALogP -1.83, HBA 11, HBD 6, PSA 203.53, QED 0.21
Compound (SMILES): NCCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DZWFQWLQOAEITH-KSVNGYGVSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 464.53, ALogP -1.44, HBA 11, HBD 6, PSA 203.53, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCCC(=O)NCCO)[C@@H](O)[C@H]1O
InChIKey: JCUBSVDGMFKUET-MOROJQBDSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 437.46, ALogP -2.19, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCCC(=O)NCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: GUJYCQSWQBBHOI-QPXQOZNCSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 483.53, ALogP 0.02, HBA 10, HBD 5, PSA 177.51, QED 0.25
Compound (SMILES): NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CZIYSJFBJRVVDO-DRXVFNRASA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 644.69, ALogP 0.15, HBA 12, HBD 6, PSA 237.67, QED 0.08
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CZIYSJFBJRVVDO-OVXYZHGRSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 644.69, ALogP 0.15, HBA 12, HBD 6, PSA 237.67, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: LIYNJKNSBUCWCZ-SAPGASOESA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 947.12, ALogP -4.02, HBA 17, HBD 16, PSA 457.72, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: NMZXFCNLPGKXAE-SXAZFONPSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 919.06, ALogP -4.8, HBA 17, HBD 16, PSA 457.72, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: USTJOCLNMJUQHM-RGVWGEFISA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 975.17, ALogP -3.24, HBA 17, HBD 16, PSA 457.72, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: JRWOJCHZFMJBPM-JMYJNECGSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 818.94, ALogP -3.64, HBA 15, HBD 14, PSA 402.6, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCNC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: VTIDEXNHCZJFTH-RHNVXQQBSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 790.89, ALogP -4.42, HBA 15, HBD 14, PSA 402.6, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: XSZSUFHHIDZSQU-SGJHKYHSSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 847, ALogP -2.86, HBA 15, HBD 14, PSA 402.6, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: UEQYJEYXWDLUAC-ZSOGZIGUSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1259.49
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: FBAPHDWTBAGCKW-LJDCWIOTSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 1571.87
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: LIYNJKNSBUCWCZ-ZOHSDQSASA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 947.12, ALogP -4.02, HBA 17, HBD 16, PSA 457.72, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: LIYNJKNSBUCWCZ-FAEQBBTRSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 947.12, ALogP -4.02, HBA 17, HBD 16, PSA 457.72, QED 0.02
Compound (SMILES): C[C@@H](NC(=O)CCCCCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)C1)C(=O)NCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: IZLPTBRLODRSPG-BLQNYSDHSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 872.05, ALogP -2.44, HBA 14, HBD 14, PSA 402.24, QED 0.02
Compound (SMILES): CN1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: QGTORHVYPPNMGU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 258.32, ALogP 1.25, HBA 3, HBD 2, PSA 75.01, QED 0.85
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN(Cc2ccccc2F)C1
InChIKey: BCCUYXQTHHGUHR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.41, ALogP 2.96, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN(CCc2ccccc2)C1
InChIKey: JIMJKXHFKCOLAA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 348.45, ALogP 2.87, HBA 3, HBD 2, PSA 75.01, QED 0.74
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCC(=O)N1
InChIKey: NAVOZIXRUWOAFW-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.28, ALogP 0.79, HBA 3, HBD 3, PSA 100.87, QED 0.74
Compound (SMILES): CCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: MVDCUNZAZJKMCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 258.32, ALogP 1.65, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): CCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1C(C)C
InChIKey: XHKSZQPKWNRLCP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.41, ALogP 2.77, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): Brc1ccc(CN2CCC(C3(c4ccccc4)CCCNC3)CC2)cc1
InChIKey: LXBCMPSAFKDSSA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.4, ALogP 4.98, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): O=C1NCCCC1(c1ccccc1)C1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: KCAXAFVXDVHEEZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.39, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1CCC(c2ccc(F)cc2F)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: BJFMBQBPMWUGFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.35, ALogP 4.31, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CC1=C2O[C@]34OC(C)(C)O[C@@H]3C2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]4C)[C@H](C)[C@H](O)[C@H]1C
InChIKey: SSWFMUORMQNBBX-FZVAJVQVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of interaction between GST-tagged Bcl-xl and Bak by fluorescence polarization assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 542.71, ALogP 5.42, HBA 7, HBD 1, PSA 91.29, QED 0.25
Compound (SMILES): CC1=C2O[C@]34OC5(CCN(C)CC5)O[C@@H]3C2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]4C)[C@H](C)[C@H](O)[C@H]1C
InChIKey: ZFTJWLAKRPKMHQ-BMEXRCGJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of interaction between GST-tagged Bcl-xl and Bak by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 597.79, ALogP 5.1, HBA 8, HBD 1, PSA 94.53, QED 0.23
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NCC3CCNCC3)s2)o1
InChIKey: SELYMTMAYFSILA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A by IMAP florescence polarization assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.56, ALogP 4.13, HBA 7, HBD 2, PSA 62.98, QED 0.75
Compound (SMILES): CCN(C(=O)CN(c1cc2c(C)nsc2cc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccccn1
InChIKey: MVBFCYKQJURDCE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.09, ALogP 4.92, HBA 8, HBD 0, PSA 101.93, QED 0.29
Compound (SMILES): CCN(C(=O)CN(c1cc2c(C)nsc2cc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1)c1cccc(C)n1
InChIKey: KGULASVFSCTHIO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 575.11, ALogP 5.23, HBA 8, HBD 0, PSA 101.93, QED 0.27
Compound (SMILES): CCOC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: DRBUBMJZARVZMC-TZIWHRDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 567.04, ALogP 6.06, HBA 9, HBD 2, PSA 94.6, QED 0.21
Compound (SMILES): COc1ccc(-c2cc3c(=O)cc(O)oc3cc2SCc2ccncc2)cc1
InChIKey: VLUYCYZIJVJPEG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 391.45, ALogP 4.86, HBA 6, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): CN(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: SCZIDLPYDKQSDR-QFIPXVFZSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 616.68, ALogP 2.95, HBA 6, HBD 1, PSA 124.17, QED 0.53
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: RIBOGOWWMKNBLE-DEOSSOPVSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 658.72, ALogP 2.72, HBA 7, HBD 1, PSA 133.4, QED 0.5
Compound (SMILES): CN1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: KFRQUJGHHZKEBM-NRFANRHFSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 559.63, ALogP 2.9, HBA 6, HBD 1, PSA 103.86, QED 0.58
Compound (SMILES): CC(C)(C)CCN1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: NRLJWPWRBPODBR-VWLOTQADSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 629.77, ALogP 4.71, HBA 6, HBD 1, PSA 103.86, QED 0.45
Compound (SMILES): O=C([C@@H]1CCCN1CC1CCCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: QWHSQMJRLKQTCQ-MHZLTWQESA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 641.78, ALogP 4.85, HBA 6, HBD 1, PSA 103.86, QED 0.44