lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([C@@H]1CCCN1Cc1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: SGJFKFRGJLVMQE-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 635.73, ALogP 4.47, HBA 6, HBD 1, PSA 103.86, QED 0.39
Compound (SMILES): COC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: VVYFDUGNDSIVAM-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.27, ALogP 1.8, HBA 5, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccc(Cl)cc1
InChIKey: CUZRZOGJMYSPPW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Ic1cc(-c2ccccc2)ncn1
InChIKey: ZTCJXHNJVLUUMR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.08, ALogP 2.75, HBA 2, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(F)c2)c2cccc(OC)c12
InChIKey: VOEVKDYTVDOQCK-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 = 26450 nM (pChEMBL 4.579999923706055)
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)cc(F)c2)c2cccc(OC)c12
InChIKey: KBTGSUGOPOLDRS-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 = 1520 nM (pChEMBL 5.820000171661377)
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)c(F)c2F)c2cccc(OC)c12
InChIKey: DJKGZPGDZIJHFB-MFOYZWKCSA-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 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.38, ALogP 4.3, HBA 6, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(F)ccc(F)c2F)c2cccc(OC)c12
InChIKey: JKXYZORDWPTUMV-NVMNQCDNSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.38, ALogP 4.3, HBA 6, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=c1[nH]c2ccccc2c(NCC2CCNCC2)c1-c1nc2ccccc2[nH]1
InChIKey: WEZLSLVHHILOGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 373.46, ALogP 3.48, HBA 4, HBD 4, PSA 85.6, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(-c3c(N)c4ccccc4[nH]c3=O)nc2c1
InChIKey: BAWMPMUMXKTITQ-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 2.96, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): Cc1cc2nc(-c3c(N)c4ccccc4[nH]c3=O)[nH]c2cc1C
InChIKey: RKESDYSOJBSAAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 304.35, ALogP 3.27, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccc(OC)cc21
InChIKey: JPFBMGPXKCTWDP-ATJXCDBQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.76, HBA 4, HBD 1, PSA 71, QED 0.56
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccc(OC)cc21
InChIKey: BUSVEUMKIXHTKG-QOCHGBHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.43, ALogP 3.37, HBA 4, HBD 1, PSA 71, QED 0.6
Compound (SMILES): CCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccc(OC)cc21
InChIKey: WADRTXVLNHGPCZ-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.41, ALogP 2.98, HBA 4, HBD 1, PSA 71, QED 0.81
Compound (SMILES): COc1ccc2c(c1)N(CC1CCCCC1)C(=O)/C2=N\NC(=O)c1ccccc1
InChIKey: MYKLYZYBMZPKHW-FLFQWRMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 391.47, ALogP 3.76, HBA 4, HBD 1, PSA 71, QED 0.79
Compound (SMILES): COc1ccc2c(c1)N(Cc1ccccc1)C(=O)/C2=N\NC(=O)c1ccccc1
InChIKey: BNGUSQDKBOTFAQ-FLFQWRMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 385.42, ALogP 3.38, HBA 4, HBD 1, PSA 71, QED 0.68
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@@H]3C[C@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-FDFHNCONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]HU-243 from rat CB2 receptor expressed in African green monkey COS7 cell membranes after 90 mins
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cc(F)cc3[nH]2)CCCN1
InChIKey: IULLGBUVNORARL-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 262.29, ALogP 1.4, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cc(Cl)cc3[nH]2)CCCN1
InChIKey: NNTKJJOBAUIRPI-CYBMUJFWSA-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 278.74, ALogP 1.91, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): CC1(c2nc3c(C(N)=O)cc(C(F)(F)F)cc3[nH]2)CCCN1
InChIKey: ZSMHEAVFVSTGHJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 312.29, ALogP 2.28, HBA 3, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCNCC1
InChIKey: PWESUKOHBQOSBW-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 258.32, ALogP 1.3, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: ZOYAYNKIQNXWEW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.41, ALogP 2.42, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN(C2CCCC2)CC1
InChIKey: ROLMPYDFIXQMOD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 340.47, ALogP 3.35, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NCC3CCCCC3)s2)o1
InChIKey: GAWLYGKVBBQKJR-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 365.57, ALogP 5.71, HBA 6, HBD 1, PSA 50.95, QED 0.66
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CC[C@H](N)CC3)s2)o1
InChIKey: JFSGUSJACVSEKX-HAQNSBGRSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.56, ALogP 4.4, HBA 7, HBD 2, PSA 76.97, QED 0.76
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CC[C@@H](N)CC3)s2)o1
InChIKey: JFSGUSJACVSEKX-TXEJJXNPSA-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 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.56, ALogP 4.4, HBA 7, HBD 2, PSA 76.97, QED 0.76
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CC[C@H](O)CC3)s2)o1
InChIKey: SYPGWQCWWXBNKA-HAQNSBGRSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.54, ALogP 4.44, HBA 7, HBD 2, PSA 71.18, QED 0.76
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC3CCCC(N)C3)s2)o1
InChIKey: NTUMJMHWGWBERQ-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.56, ALogP 4.4, HBA 7, HBD 2, PSA 76.97, QED 0.76
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC3CCCC(O)C3)s2)o1
InChIKey: WOQQURWNFMADML-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 367.54, ALogP 4.44, HBA 7, HBD 2, PSA 71.18, QED 0.76
Compound (SMILES): C(#Cc1cc(C#CCCC[n+]2cccc(-c3ccccc3)c2)c(C#CCCC[n+]2cccc(-c3ccccc3)c2)cc1C#CCCC[n+]1cccc(-c2ccccc2)c1)CCC[n+]1cccc(-c2ccccc2)c1.[Br-].[Br-].[Br-].[Br-]
InChIKey: XLEVROFVYYLGSF-UHFFFAOYSA-J
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-gated current by voltage clamp electrophysiology assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 959.29, ALogP 12.83, HBA 0, HBD 0, PSA 15.52, QED 0.05
Compound (SMILES): [Br-].[Br-].[Br-].[Br-].c1ccc2c[n+](CCCCCc3cc(CCCCC[n+]4ccc5ccccc5c4)c(CCCCC[n+]4ccc5ccccc5c4)cc3CCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: ZIINMLAOUFJZAO-UHFFFAOYSA-J
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 871.27, ALogP 13.1, HBA 0, HBD 0, PSA 15.52, QED 0.04
Compound (SMILES): [Br-].[Br-].[Br-].[Br-].c1ccc(-c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(-c5ccccc5)c4)c(CCCCC[n+]4cccc(-c5ccccc5)c4)cc3CCCCC[n+]3cccc(-c4ccccc4)c3)c2)cc1
InChIKey: GSRKDBFEHMRTCO-UHFFFAOYSA-J
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-gated current by voltage clamp electrophysiology assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 975.42, ALogP 15.16, HBA 0, HBD 0, PSA 15.52, QED 0.03
Compound (SMILES): OCCCc1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(CCCO)c3)c(CCCCC[n+]3cccc(CCCO)c3)cc2CCCCC[n+]2cccc(CCCO)c2)c1.[Br-].[Br-].[Br-].[Br-]
InChIKey: PVWCMLUJOZQZBR-UHFFFAOYSA-J
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 903.35, ALogP 8.19, HBA 4, HBD 4, PSA 96.44, QED 0.02
Compound (SMILES): CCOC(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: ORZGZOQPWHJRAI-TZIWHRDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CCS(=O)(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: HZCGTIZXDADJDG-TZIWHRDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.11, ALogP 4.83, HBA 8, HBD 3, PSA 105.24, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cnccn2)cc1
InChIKey: KJVVRLJAZVEKDF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.24, ALogP 2.04, HBA 3, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(F)c(C)c2)n1
InChIKey: SEMGUGTWABODRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.36, ALogP 3.52, HBA 4, HBD 0, PSA 42.85, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIKey: RJDNQKYDSXEWAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 412.54, ALogP 3.56, HBA 4, HBD 4, PSA 96.25, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\SC(O)=NC2=O)cc1
InChIKey: VUXDSWRSGDQYRJ-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 219.26, ALogP 2.52, HBA 2, HBD 1, PSA 49.66, QED 0.74
Compound (SMILES): Cc1cccc(/C=C2\SC(=O)NC2=O)c1
InChIKey: TURIRIIGEMCNAC-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 219.26, ALogP 2.32, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)S1
InChIKey: GHXXZGKRRQQPIS-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)c(F)c(F)c2)c2cccc(OC)c12
InChIKey: ODWCBYXCDQTGKU-NVMNQCDNSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.38, ALogP 4.3, HBA 6, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccccc1F
InChIKey: PAXXOBFMXODBAY-MFOYZWKCSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(F)c1
InChIKey: OLEQHARKFQIMPD-MFOYZWKCSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.35, ALogP 3.55, HBA 5, HBD 2, PSA 88.76, QED 0.39
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(F)c1F
InChIKey: ZOHLWPAZJWTAHT-PXNMLYILSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 387.34, ALogP 3.69, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1F
InChIKey: XRTUQGUSUCBJSA-IUXPMGMMSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 387.34, ALogP 3.69, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): CN1CCCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: RIVKJCNOYQAWOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 388.48, ALogP 2.8, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)C1
InChIKey: LYWLFOKRWJGIJX-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.48, ALogP 2.79, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): Nc1c(-c2nc3cc(OCCN4CCOCC4)ccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: MVKVCQNFFRDQDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 405.46, ALogP 2.36, HBA 6, HBD 3, PSA 109.26, QED 0.47
Compound (SMILES): CN1CCN(C(=O)c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: XALOFLMEUAMOLD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.46, ALogP 2.04, HBA 5, HBD 3, PSA 111.11, QED 0.48
Compound (SMILES): COc1ccc2c(c1)N(CCC1CCCCC1)C(=O)/C2=N\NC(=O)c1ccccc1
InChIKey: FICBFKFSQXDNLO-LVWGJNHUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 405.5, ALogP 4.15, HBA 4, HBD 1, PSA 71, QED 0.73
Compound (SMILES): COCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccc(OC)cc21
InChIKey: DFHPSLJKKXSEJK-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 353.38, ALogP 1.82, HBA 5, HBD 1, PSA 80.23, QED 0.8
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)C2CCCCC2)c2ccc(OC)cc21
InChIKey: JNISNWCTIJFDQG-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 371.48, ALogP 3.63, HBA 4, HBD 1, PSA 71, QED 0.59
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)C(C)(C)O)c2ccc(OC)cc21
InChIKey: ABOPGIRCISUMMO-CYVLTUHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 347.42, ALogP 1.82, HBA 5, HBD 2, PSA 91.23, QED 0.58
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)OC(C)(C)C)c2ccc(OC)cc21
InChIKey: FAIVNJOKQSMIES-SILNSSARSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.44, ALogP 3.46, HBA 5, HBD 1, PSA 80.23, QED 0.62
Compound (SMILES): CCCCCn1cc(C(=O)c2cc3ccccc3cc2OC)c2ccccc21
InChIKey: BVVUJHUFFPAHCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.48, ALogP 6.22, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2CCN(C)C1
InChIKey: CXLQUCPRQKBNSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 329.48, ALogP 4.78, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)NC3CCCCC3)n2Cc2ccccc2)c1
InChIKey: FIESMFBHXVWWFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 420.58, ALogP 4.84, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)cc2)c1
InChIKey: VSCOIAJLULTJQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 455.54, ALogP 2.92, HBA 6, HBD 1, PSA 97.83, QED 0.53
Compound (SMILES): CCCCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2
InChIKey: FOOUCMPIKCEWAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 444.64, ALogP 6.41, HBA 4, HBD 0, PSA 34.89, QED 0.24
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC3CCCCC3)s2)o1
InChIKey: SJSDASQLMLBPML-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.54, ALogP 5.47, HBA 6, HBD 1, PSA 50.95, QED 0.72
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC3CCNCC3)s2)o1
InChIKey: JQERPJPPYOGLLF-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 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 352.53, ALogP 3.88, HBA 7, HBD 2, PSA 62.98, QED 0.8
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(N)s2)o1
InChIKey: UNUCZJRZFFSFFA-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 269.39, ALogP 3.3, HBA 6, HBD 1, PSA 64.94, QED 0.87
Compound (SMILES): CC(C)C[C@@H](NC(=O)Cn1ccc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc21)C(=O)O
InChIKey: WGDMUSXHIZFYNM-HXUWFJFHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Antagonist activity at human NTS1 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium elevation pretreated 30 mins before with SR-48692 by FLIPR assay
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 494.57, ALogP 3.61, HBA 6, HBD 3, PSA 130.39, QED 0.33
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Br)ccc3O)cc(=O)c2c1
InChIKey: NYRFXWGBTPDDKD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20236
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 330.18, ALogP 3.97, HBA 2, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: ZTLOBJCILUZKRV-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: UHHVZGAPCPFAGJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 342.39, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): O=C1S/C(=C\c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: IZDAXLSKLAFJRU-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.36, ALogP 5.84, HBA 4, HBD 0, PSA 46.61, QED 0.44
Compound (SMILES): COCOc1c(/C=C2\SC(=O)NC2=O)cccc1C(F)(F)F
InChIKey: MZSVGOACCCDXKW-UITAMQMPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 333.29, ALogP 3.01, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): COCCOc1c(/C=C2\SC(=O)NC2=O)cccc1C(F)(F)F
InChIKey: COWYLFMXYWAALI-YFHOEESVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.31, ALogP 3.05, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: DZPOUCQZRNTFFR-YFHOEESVSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 233.29, ALogP 2.57, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: GXIDNNRIWNVXTL-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 247.32, ALogP 3.13, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(O)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: AUZUCMHFUOGOFB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 498.03, ALogP 4.47, HBA 8, HBD 2, PSA 82.98, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(OC)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: WOMWTCFFKLQKJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.05, ALogP 5.12, HBA 8, HBD 1, PSA 71.98, QED 0.47
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: MMYMTFWMJSXBLE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 512.05, ALogP 4.72, HBA 8, HBD 2, PSA 82.98, QED 0.47
Compound (SMILES): COCC1CCCN(C2CCN(c3nc(Nc4ccc(Cl)cc4)c4cc(OC)c(OC)cc4n3)CC2)C1
InChIKey: IUJUWXIRDRYWGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 526.08, ALogP 5.37, HBA 8, HBD 1, PSA 71.98, QED 0.42
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(F)ccc1F
InChIKey: KNXSVCHOFRTUQC-IUXPMGMMSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.34, ALogP 3.69, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1c(F)cccc1F
InChIKey: IKBRTKBQTBPMJM-IUXPMGMMSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.34, ALogP 3.69, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)c(F)c1
InChIKey: YYVXIRSTJYNHFJ-IUXPMGMMSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.34, ALogP 3.69, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(F)cc(F)c1
InChIKey: FWKCJYBRMZTPSS-IUXPMGMMSA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 387.34, ALogP 3.69, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: JVYWSDGZGNKUKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.48, ALogP 2.4, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): CN(C)CC(=O)N(C)c1ccc2[nH]c(-c3c(N)c4ccccc4[nH]c3=O)nc2c1
InChIKey: WNVADWMUVOLRPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.45, ALogP 2.18, HBA 5, HBD 3, PSA 111.11, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5c(Cl)cccc5[nH]c4=O)nc3c2)CC1
InChIKey: HWEVEQFMAGTKGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.89, ALogP 3.06, HBA 5, HBD 3, PSA 94.04, QED 0.47
Compound (SMILES): Cc1cccc2[nH]c(=O)c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c(N)c12
InChIKey: JJNUVTXMRDPOPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.48, ALogP 2.71, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)CC(C)C)c2ccc(OC)cc21
InChIKey: CUYKRAWJHXDBDM-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 345.44, ALogP 3.1, HBA 4, HBD 1, PSA 71, QED 0.58
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)CC2CCCCC2)c2ccc(OC)cc21
InChIKey: VAXDVWBLANFEDF-FLFQWRMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 385.51, ALogP 4.02, HBA 4, HBD 1, PSA 71, QED 0.54
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)CN2CCOCC2)c2ccc(OC)cc21
InChIKey: DJZDNOAKIJTRSE-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 388.47, ALogP 1.38, HBA 6, HBD 1, PSA 83.47, QED 0.54
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)C(C)(C)C)c2ccc(OC)cc21
InChIKey: RUPABXNDJZYHPM-SILNSSARSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.44, ALogP 3.1, HBA 4, HBD 1, PSA 71, QED 0.64
Compound (SMILES): COc1ccc2c(c1)N(CC1CCCCC1)C(=O)/C2=N\NC(=O)C1CCCCC1
InChIKey: SGSNRQUWPQAYOG-FLFQWRMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed CHO cells membrane by [35S]GTPgamma binding assay
Measurement: EC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.52, ALogP 4.02, HBA 4, HBD 1, PSA 71, QED 0.76
Compound (SMILES): CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)Nc1ccc(Br)cc1
InChIKey: OITHNNNIGWHOAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 459.43, ALogP 6.52, HBA 2, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): CCOc1ccc(N(CC(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: XZXYNHFMRCYUJT-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 469.4, ALogP 3.96, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1
InChIKey: BRVINROMIDSTSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 444.56, ALogP 5.24, HBA 6, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): CN1CCOC(COc2ccc(CN3CCOCC3)cc2)C1
InChIKey: NVSNIJXGSXXZLS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.41, ALogP 1.23, HBA 5, HBD 0, PSA 34.17, QED 0.82
Compound (SMILES): CCN1CCOC(COc2ccc(CN3CCOCC3)cc2)C1
InChIKey: XTZRSVALVVZBRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 320.43, ALogP 1.62, HBA 5, HBD 0, PSA 34.17, QED 0.8
Compound (SMILES): c1cc(OCC2CN(C3CC3)CCO2)ccc1CN1CCOCC1
InChIKey: DHRCXTYRHGNDFE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 332.44, ALogP 1.76, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): CC(C)N1CCOC(COc2ccc(CN3CCOCC3)cc2)C1
InChIKey: OJRDGDTZXLGNHO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 334.46, ALogP 2.01, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): c1cc(OCC2CN(C3CCC3)CCO2)ccc1CN1CCOCC1
InChIKey: LKJMWTSWMDOVIJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 346.47, ALogP 2.15, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: HQPHESYTVXYKHN-YRURNQKXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1809.02
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: YHJXBQFINLQCNY-HEJXGPJTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1738.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: YJINTVBEJCOPNP-PXOSCOQPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1772.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: CVORTBYLQOIKOQ-SWLREKEJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1823.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: FWISSODMNCVHCQ-FMSCSBGTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1696.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: XXMIEKPQMNIDML-XIFNGFNVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 1724.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: AMQHHNFZTCHHDS-WRUBOPNKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1758.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: YLQQUBXHSIQZNL-KSVYLHHASA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1809.02
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: GIPGDRZPOWZNTC-LUKHAUJYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1724.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: FPPBADVJQFSKQT-PGGWPPDVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 2141 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1758.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: RYEJNSSMZCKEOA-YRURNQKXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1809.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: VJWSLZABSNJXFL-HLUDQUJSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1682.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UQZXRJRXEUUDJK-LUKHAUJYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1724.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: MMVQUVYZVKCZPG-PGGWPPDVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1758.96