lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-SANMLTNESA-N
Target: Calcium/calmodulin-dependent protein kinase type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2M8
Assay: Inhibition of PNCK at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-SANMLTNESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-SANMLTNESA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Inhibition of EPHA1 at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Agonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as increase in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-SANMLTNESA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-SANMLTNESA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in HEK293 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-SANMLTNESA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Inhibition of NEK7 at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: GPCRScan assay: inhibition of H1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to alphaVbeta6 isolated form human HT-29 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.1 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Agonist activity at alpha4beta7 integrin receptor in human RPMI-8866 cells assessed as inhibition of mucosal vascular add-ressin cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11215
Assay: Agonist activity at alphaMbeta2 integrin receptor in human HL-60 cells assessed as inhibition of fibrinogen-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibrinogen coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha1/beta2 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Agonist activity at alpha1beta2 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of ICAM-1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in ICAM-1 coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Binding affinity to alpha4beta7 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11215
Assay: Binding affinity to alphaMbeta2 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibrinogen coated wells by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha1/beta2 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Binding affinity to alpha1beta2 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in ICAM-1 coated wells by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha5beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(F)cc3F)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: AXIJUIHSMBCUGV-KSZWDZKGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.58, ALogP 1.73, HBA 10, HBD 4, PSA 169.66, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2cc(CN3CCC3)ccc2F)cc1F
InChIKey: FBTZFSFVDPEXDW-UHFFFAOYSA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 484.98, ALogP 4.69, HBA 6, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)n3cnnc23)cccc1-c1ccccc1
InChIKey: OYTUFNDHLBBXCK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 3.04, HBA 6, HBD 3, PSA 91.55, QED 0.41
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCC1
InChIKey: QYFZGNQKVGYCKF-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 461.65, ALogP 1.42, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): O=C(O)CNC(=O)CC1CC(=O)N1
InChIKey: IBUSTURNKQXROD-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 integrin receptor in human K562 cells assessed as reduction in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 186.17, ALogP -1.53, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2cccc(C)c2)nc1NCCN(C)C
InChIKey: VXDOHSJPPSBACW-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.45, ALogP 2.16, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(Nc2cc3c(cn2)ncn3CC2CC2)c1
InChIKey: CSJZLVSSPDLCTJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 321.38, ALogP 3.54, HBA 5, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(OC2CNC2)c(-c2ccc(F)cc2)c1)c1ccc(OC2CNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XRQMNVDTXYYKLT-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 17030 nM (pChEMBL 4.769999980926514)
Descriptors: MW 545.56, ALogP 5.39, HBA 5, HBD 3, PSA 71.62, QED 0.28
Compound (SMILES): COC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIKey: JNTYAYKBSNBARW-MDSNGIMYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human recombinant PRMT5/MEP50 expressed in baculovirus infected High-five cells using histone 4 peptide as substrate in presence of [3H]SAM preincubated for 20 mins followed by [3H]SAM addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.86, ALogP 1.2, HBA 9, HBD 3, PSA 112.04, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: MDJAIWTXSMIKIR-OOGSTSQOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3820.27
Compound (SMILES): Cc1c(/C=C/c2ncc(CNC(CO)C(=O)O)cc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LNYYARGOFQOAOI-FNORWQNLSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 514.5, ALogP 4.55, HBA 6, HBD 3, PSA 100.91, QED 0.41
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: ITEKIFMGFZAFPM-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full length N-terminal FLAG-tagged PRMT5 (unknown origin)/MEP50 (unknown origin) expressed in baculovirus infected Sf21 insect cells using H4(1-21) peptide SGRGKGGKGLGKGGAKRHRKV as substrate measured after 25 minutes in the presence of [3H]SAM by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.8, ALogP 1.02, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2ccc(COc3ccc(CNCCNC(C)=O)c(OCc4cncc(C#N)c4)c3)c3ccccc23)cc1OCc1cncc(C#N)c1
InChIKey: HCGYOJPAONBLCW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 832.96, ALogP 6.14, HBA 12, HBD 4, PSA 192.54, QED 0.06
Compound (SMILES): COc1ncc(-c2cc(OC3CCCCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LKTSHGKACAJSQF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 540.59, ALogP 5.8, HBA 7, HBD 1, PSA 103.3, QED 0.32
Compound (SMILES): Cc1cccc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ccccc32)n1
InChIKey: LYWXGAAFFYOPEO-AVSDHJAHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 552.61, ALogP 1.16, HBA 11, HBD 4, PSA 182.55, QED 0.22
Compound (SMILES): CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FONGTJKKNAMZRQ-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.69, ALogP 6.75, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: PXSBWEUAFKSFKU-ACQWBDGOSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 612.52, ALogP 4.06, HBA 6, HBD 4, PSA 139.53, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1-c1cnc(NC2CC2)c2nccn12
InChIKey: LEVZCGPPIDIGHW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system using fluorescence-labeled substrate by off-chip mobility shift assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 520.64, ALogP 6.41, HBA 7, HBD 3, PSA 101.17, QED 0.24
Compound (SMILES): C[C@@H]1SC(N)=N[C@@H]1CC(=O)O
InChIKey: MQFCGOLHKFXDRZ-IUYQGCFVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 174.22, ALogP 0.28, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H]1C(N)=O
InChIKey: WYTVCQXHVKVZEJ-MBEDZMRZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.05
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(CCCN3CCOCC3)S(C)(=O)=O)CC2)n1
InChIKey: ZRYVMWWFILNTSK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 665.77, ALogP 1.95, HBA 13, HBD 0, PSA 131.28, QED 0.3
Compound (SMILES): Cc1c(NC(=O)c2cc(CNCCO)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: IWOBHQNCHHSQSY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 459.51, ALogP 2.81, HBA 8, HBD 3, PSA 110.01, QED 0.36
Compound (SMILES): N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O
InChIKey: VIPZHMAYLVPYDZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.29, ALogP 1.8, HBA 6, HBD 2, PSA 122.11, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: UHKHXAKEYSWULX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 591.48, ALogP 3.68, HBA 6, HBD 4, PSA 153.36, QED 0.29
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)C2)n1
InChIKey: YTLJCEWXUOBATL-LBPRGKRZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.37, ALogP 2.82, HBA 6, HBD 3, PSA 91.41, QED 0.72
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)Nc1cc(C2CC2)nn1C1CCCCC1
InChIKey: WIHUNEBYQDWYLW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.48, ALogP 3.56, HBA 7, HBD 1, PSA 90.52, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)C(c3ccccc3Cl)CC(C)(O)C4)cc12
InChIKey: FVGUKPOYBXSMGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.91, ALogP 4.85, HBA 5, HBD 2, PSA 86.86, QED 0.48
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(F)cc3F)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: AXIJUIHSMBCUGV-KSZWDZKGSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 573.58, ALogP 1.73, HBA 10, HBD 4, PSA 169.66, QED 0.22
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCC1
InChIKey: QYFZGNQKVGYCKF-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 461.65, ALogP 1.42, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2cccc(C)c2)nc1NCCN(C)C
InChIKey: VXDOHSJPPSBACW-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.45, ALogP 2.16, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: ITEKIFMGFZAFPM-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (1 to 637 residue) /full length human N-terminal His tagged MEP50 expressed in baculovirus infected Sf9 insect cells assessed as reduction in methyl transfer from [3H]-SAM to biotinylated histone H4 peptide H-SGRGKGGKGLGKGGAKRHRKVLRDK-Biotin measured after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 376.8, ALogP 1.02, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FONGTJKKNAMZRQ-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.69, ALogP 6.75, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H]1C(N)=O
InChIKey: WYTVCQXHVKVZEJ-MBEDZMRZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 2161 nM (pChEMBL 5.670000076293945)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.05
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(CCCN3CCOCC3)S(C)(=O)=O)CC2)n1
InChIKey: ZRYVMWWFILNTSK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 665.77, ALogP 1.95, HBA 13, HBD 0, PSA 131.28, QED 0.3
Compound (SMILES): N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O
InChIKey: VIPZHMAYLVPYDZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.29, ALogP 1.8, HBA 6, HBD 2, PSA 122.11, QED 0.62
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)Nc1cc(C2CC2)nn1C1CCCCC1
InChIKey: WIHUNEBYQDWYLW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.48, ALogP 3.56, HBA 7, HBD 1, PSA 90.52, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Agonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: MDJAIWTXSMIKIR-OOGSTSQOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 3820.27
Compound (SMILES): C[C@H](Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FKFBPBIKLNMVHO-HNNXBMFYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 3, PSA 67.15, QED 0.59
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1C
InChIKey: XGAYALCZXPVWQM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 500.52, ALogP 7.21, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(CCCN3CCOCC3)S(C)(=O)=O)CC2)n1
InChIKey: ZRYVMWWFILNTSK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 665.77, ALogP 1.95, HBA 13, HBD 0, PSA 131.28, QED 0.3
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: ITEKIFMGFZAFPM-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using H4 peptide as substrate incubated for 25 mins in presence of [3H]-SAM by liquid scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.8, ALogP 1.02, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: MDJAIWTXSMIKIR-OOGSTSQOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 3820.27
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: OYZNNGHQVAYFKR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.33, ALogP 2.87, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: LMBJRPUERDYYNX-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: OYZNNGHQVAYFKR-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.33, ALogP 2.87, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: LMBJRPUERDYYNX-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): C[C@@H]1SC(N)=N[C@@H]1CC(=O)O
InChIKey: MQFCGOLHKFXDRZ-IUYQGCFVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 174.22, ALogP 0.28, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): O=C(CCCCCn1cc(-c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)nn1)NO
InChIKey: IKTSOHKYDYDWRP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells using Boc-l-Lys(Ac)-AMC as substrate preincubated up to 3 hrs and measured after 35 mins by fluorescence assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 542.62, ALogP 5.53, HBA 9, HBD 4, PSA 137.57, QED 0.08
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Agonist activity at alpha5beta1 in human K562 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCC(=O)O
InChIKey: HZLFZIQTWBACFC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69