lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): Clc1cccc(Nc2ccc(N3CC4CC(C3)N4)nn2)c1
InChIKey: BIZKOUMKCIJGJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 301.78, ALogP 2.42, HBA 5, HBD 2, PSA 53.08, QED 0.91
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: IBJQZJITWHHCOE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6ZN18
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.54, ALogP 3.68, HBA 6, HBD 2, PSA 96.8, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)OCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: URLDJGLPRNVRMR-FBSWEULCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 506.61, ALogP 5.92, HBA 7, HBD 1, PSA 96.07, QED 0.33
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1Cl
InChIKey: MZBXNOWXAZNDIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 335.24, ALogP 3.68, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O
InChIKey: DEXQHTJHBCZNDC-DCAQKATOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphaVbeta3 receptor using acetyl-CisoDGRCGVRSSSRTPSDKY-bio probe and streptavidin-peroxidase conjugate incubated for 3 hrs by competitive binding assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 545.58, ALogP -5.53, HBA 9, HBD 11, PSA 273.8, QED 0.07
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: YQGHFKNCOZCKKN-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 554.64, ALogP 4.28, HBA 9, HBD 3, PSA 139.07, QED 0.27
Compound (SMILES): Oc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: CSAPZGIGQIMGDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 282.35, ALogP 2.08, HBA 5, HBD 3, PSA 60.42, QED 0.75
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(C(=O)Nc5cccc(O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: CKYACLUDESDZDP-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.55, ALogP 4.2, HBA 9, HBD 4, PSA 142.23, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccs1
InChIKey: AKBPCJXSFLISFL-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.25, ALogP 2.01, HBA 6, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1cc(-c2noc3c2CCCC3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: JDPZQGFLGSDMGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.45, ALogP 5.59, HBA 5, HBD 0, PSA 53.08, QED 0.43
Compound (SMILES): c1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: YPROVAPWLFJEAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 0.0807 nM (pChEMBL 10.09000015258789)
Descriptors: MW 266.35, ALogP 2.38, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@@H]2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: GJWFUGSRILNJBR-BSMSPWIMSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 565.67, ALogP 4.15, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)OCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: URLDJGLPRNVRMR-FBSWEULCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.61, ALogP 5.92, HBA 7, HBD 1, PSA 96.07, QED 0.33
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@H]2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: GJWFUGSRILNJBR-XTUDTMOTSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 565.67, ALogP 4.15, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: YQGHFKNCOZCKKN-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 554.64, ALogP 4.28, HBA 9, HBD 3, PSA 139.07, QED 0.27
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(C(=O)Nc5cccc(O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: CKYACLUDESDZDP-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.55, ALogP 4.2, HBA 9, HBD 4, PSA 142.23, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccs1
InChIKey: AKBPCJXSFLISFL-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase in presence of Escherichia coli type 1 NfsB nitroreductase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 265.25, ALogP 2.01, HBA 6, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OGEGKWSUMBNLJE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6ZN18
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIKey: RQBXIYXQKQNKEN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.44, ALogP 2.2, HBA 7, HBD 3, PSA 126.65, QED 0.64
Compound (SMILES): c1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: YPROVAPWLFJEAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 0.799 nM (pChEMBL 9.100000381469727)
Descriptors: MW 266.35, ALogP 2.38, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(N2CCOCC2)c1
InChIKey: HDXVVXPARDDJNW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinA using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 2.91, HBA 6, HBD 2, PSA 87.58, QED 0.75
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1Cl
InChIKey: MZBXNOWXAZNDIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 335.24, ALogP 3.68, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: GMTQIBOGHFJELF-QGZVFWFLSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.43, ALogP 4.19, HBA 4, HBD 3, PSA 97.11, QED 0.55
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: YQGHFKNCOZCKKN-SFHVURJKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 554.64, ALogP 4.28, HBA 9, HBD 3, PSA 139.07, QED 0.27
Compound (SMILES): Oc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: CSAPZGIGQIMGDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 282.35, ALogP 2.08, HBA 5, HBD 3, PSA 60.42, QED 0.75
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(C(=O)Nc5cccc(O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: CKYACLUDESDZDP-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 520.55, ALogP 4.2, HBA 9, HBD 4, PSA 142.23, QED 0.26
Compound (SMILES): CC(C)(C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: UDCHKWFFUPZXLN-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 391.45, ALogP 4.58, HBA 3, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccs1
InChIKey: AKBPCJXSFLISFL-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 265.25, ALogP 2.01, HBA 6, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)Cn1cncn1)CC2)c1ccccc1
InChIKey: PAPPXQDTTZPULX-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.55, ALogP 3.59, HBA 8, HBD 2, PSA 118.45, QED 0.29
Compound (SMILES): CC(C)CCN(CCCCCCC(=O)NO)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIKey: RBVSKBDEAXWXGR-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues) expressed in baculovirus expression system after 30 mins by fluorescence assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 464.64, ALogP 3.47, HBA 8, HBD 3, PSA 112.38, QED 0.2
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(N2CCOCC2)c1
InChIKey: HDXVVXPARDDJNW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/CyclinT expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 2.91, HBA 6, HBD 2, PSA 87.58, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccs1
InChIKey: AKBPCJXSFLISFL-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold in presence of NfsB nitroreductase
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 265.25, ALogP 2.01, HBA 6, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: IBJQZJITWHHCOE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.54, ALogP 3.68, HBA 6, HBD 2, PSA 96.8, QED 0.57
Compound (SMILES): COc1cc(-c2noc3c2CCCC3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: JDPZQGFLGSDMGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.45, ALogP 5.59, HBA 5, HBD 0, PSA 53.08, QED 0.43
Compound (SMILES): CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OGEGKWSUMBNLJE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: IBJQZJITWHHCOE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.54, ALogP 3.68, HBA 6, HBD 2, PSA 96.8, QED 0.57
Compound (SMILES): COc1cc(-c2noc3c2CCCC3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: JDPZQGFLGSDMGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.45, ALogP 5.59, HBA 5, HBD 0, PSA 53.08, QED 0.43
Compound (SMILES): CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OGEGKWSUMBNLJE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: IBJQZJITWHHCOE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.54, ALogP 3.68, HBA 6, HBD 2, PSA 96.8, QED 0.57
Compound (SMILES): COc1cc(-c2noc3c2CCCC3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: JDPZQGFLGSDMGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.45, ALogP 5.59, HBA 5, HBD 0, PSA 53.08, QED 0.43
Compound (SMILES): CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OGEGKWSUMBNLJE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): COc1cc(-c2noc3c2CCCC3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: JDPZQGFLGSDMGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.45, ALogP 5.59, HBA 5, HBD 0, PSA 53.08, QED 0.43
Compound (SMILES): COC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OC
InChIKey: IDGGDTNLWOIBDA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Flu-BakBH3 peptide binding to GST-tagged Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.18, ALogP 1.58, HBA 7, HBD 1, PSA 111.64, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)c1cccc2c1cnn2-c1ccc(F)cc1
InChIKey: LRRSZPSLXSHDHD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 346.37, ALogP 3.49, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1
InChIKey: YIIIUBIPEMDTEA-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 30 to 120 mins by Alexafluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 483.55, ALogP 0.56, HBA 10, HBD 1, PSA 125.81, QED 0.41
Compound (SMILES): CCCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: JVRQQYDFKWIOKD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 239.27, ALogP 0.37, HBA 3, HBD 3, PSA 94.82, QED 0.63
Compound (SMILES): Cc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)C1=C(O)CC(C)CC1=O
InChIKey: RXJKIJRWMTVWDI-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 402.85, ALogP 5.36, HBA 4, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(Br)cc2)n2cncc2c1=O
InChIKey: PITMXWFJUWNJCW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.35, ALogP 3.63, HBA 7, HBD 1, PSA 94.7, QED 0.46
Compound (SMILES): Fc1ccccc1Cc1c(N2CCOCC2)nc(-c2ccccn2)nc1N1CCOCC1
InChIKey: UEJDPCDDOMKYNM-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.5, ALogP 2.94, HBA 7, HBD 0, PSA 63.61, QED 0.61
Compound (SMILES): Cc1c(N2CCN(CCc3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: WWRPBQNAKOQOCT-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 559.66, ALogP 3.71, HBA 7, HBD 1, PSA 76.5, QED 0.34
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1nn(C(C)C)c2ccc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc12
InChIKey: XRJZIAASGLBRTG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): O=C(CSc1nc2ncccc2o1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: RHXOGWAYPRJFFF-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.55, ALogP 3.56, HBA 7, HBD 2, PSA 114.19, QED 0.53
Compound (SMILES): Nc1scc2c(-c3nnc(Nc4ccccc4)s3)nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c12
InChIKey: QFVGXOHTBIYSKD-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 463.5, ALogP 4.2, HBA 11, HBD 2, PSA 141.86, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC[C@H](F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NTYMWBRMOZWSRS-ZDUSSCGKSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.43, ALogP 0.78, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): COc1ncc(N2CCc3ncnc(Nc4cccc(C(=O)NC5CCOCC5)c4)c3C2)cc1C
InChIKey: XRSJOEAILRNBRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 474.57, ALogP 3.4, HBA 8, HBD 2, PSA 101.5, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc([C@]23CCC(N(CCc4ccccn4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)cc1
InChIKey: ORLUXGKGJLFCBT-QLOWOONCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 528.05, ALogP 5.47, HBA 4, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): CCN1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)C1
InChIKey: PUVPYQQVCVDQPO-AWEZNQCLSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 511.45, ALogP 2.09, HBA 7, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1ccccc1
InChIKey: NEXCFAPUZAOQFZ-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.38, ALogP 3.5, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1nn2c(=O)cc(C3CCCCC3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: MEFJMFSNAFJEAI-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.84, ALogP 4.7, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): CC1=C2COC(=O)[C@@H](CO)[C@H]2[C@H](O)C1
InChIKey: QRRJKZPKFWDJHK-NBEYISGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST tagged recombinant human PTP1B catalytic domain (1 to 321 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 5 mins for 30 mins
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 198.22, ALogP -0.15, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3[nH]ccc3c2)ncn1
InChIKey: KBKWTUJGGGAQEV-SNAWJCMRSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 546.64, ALogP 5.38, HBA 7, HBD 4, PSA 127.93, QED 0.18
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(N=[N+]=[N-])cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: AYJYVNQBHNHPMU-SWQYRIONSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1657.88
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN[C@@H]2C
InChIKey: PUPGWPJBZVVMET-GFCCVEGCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 448.59, ALogP 3.94, HBA 7, HBD 3, PSA 75.28, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)OP(=O)(N(CCCl)CCCl)NC2
InChIKey: VCFGMPGUEHWHHP-UHFFFAOYSA-N
Target: Oxygen-insensitive NAD(P)H nitroreductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P38489
Assay: Inhibition of Escherichia coli nitroreductase expressed in human HCT116 cells
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 354.13, ALogP 2.96, HBA 4, HBD 1, PSA 84.71, QED 0.37
Compound (SMILES): O=C(c1ccc(Br)cc1Br)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: SYHVQBNZOUPDST-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 456.15, ALogP 4.31, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc([C@]34CCOC[C@H]3C4)n2)cc1
InChIKey: OVQKXJGLDKVMMI-VFNWGFHPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 2.51, HBA 6, HBD 2, PSA 110.28, QED 0.73
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1)C1CC1
InChIKey: SATMTUYYSNGBAB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor stably expressed in HEK293 cells after 60 mins
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.49, ALogP 3.87, HBA 4, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): Cc1cc(Oc2cccc3occc23)ccc1-c1c(C)ncc2nccn12
InChIKey: PSZSJNYIOHOZFX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.4, ALogP 5.55, HBA 5, HBD 0, PSA 52.56, QED 0.43
Compound (SMILES): O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2CC2)c1F
InChIKey: YFKMWXIJANJZQK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.7, ALogP 4.03, HBA 5, HBD 4, PSA 123.93, QED 0.48
Compound (SMILES): O=S1(=O)NCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Cl)c1
InChIKey: QFGOSPSPEACKJE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 419.83, ALogP 0.67, HBA 8, HBD 4, PSA 144.98, QED 0.23
Compound (SMILES): COc1cc(-c2nn[nH]n2)ccc1/C=C1\Oc2c(C(N)=O)cccc2C1=O
InChIKey: UNIBAROCFQUNJP-AUWJEWJLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 363.33, ALogP 1.59, HBA 7, HBD 2, PSA 133.08, QED 0.67
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-n3cccc3)n2)c(C(N)=O)n1
InChIKey: RSFNLGZFWLZMBQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 310.32, ALogP 0.96, HBA 6, HBD 2, PSA 107.83, QED 0.75
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3S(=O)(=O)c2cccc(C(=N)N)c2)c1
InChIKey: ROLFWUAGDNHMDY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 551.63, ALogP 6.39, HBA 6, HBD 2, PSA 136.52, QED 0.19
Compound (SMILES): CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(-c2ccc(OC)nc2)cn1
InChIKey: RWCGJSDTJAVVHZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.36, ALogP 3.97, HBA 5, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cccc(C)c3)cc2)nc2ccccc21
InChIKey: IYEZMADYDBUOIS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.51, ALogP 5.79, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): Nc1nnc(SCCC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)s1
InChIKey: KDVXIWKBFRBHKT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.04, ALogP 3.14, HBA 10, HBD 3, PSA 143.44, QED 0.36
Compound (SMILES): Oc1ccc(-c2c(-c3ccc(F)cc3)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: QWIRHDVUQFMGMP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel gamma-8 subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VHW5
Assay: Negative allosteric modulation of TARPgamma8 in rat hippocampal neurons assessed as inhibition of glutamate-induced current at 10 uM at -60 mV holding potential by patch-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.42, ALogP 3.74, HBA 6, HBD 1, PSA 62.89, QED 0.58
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1cc(C)ccc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: PMLUIUSLTWTRAE-PFQQOQBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 474.51, ALogP 4.73, HBA 7, HBD 2, PSA 117.97, QED 0.2
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N(C)C3CCCCC3)c2)c2cc[nH]c2c1=O
InChIKey: SDVGDLDABOUUIN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.53, ALogP 4.98, HBA 3, HBD 1, PSA 58.1, QED 0.59