lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CN(C(=O)c2cncc(-c3ccc(Cl)cc3)c2)c2ccccc2N1
InChIKey: BNONYJIWSWICPW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 363.8, ALogP 4, HBA 3, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): COc1cc(NCc2ccccc2)cc(C(=O)N2CC(=O)Nc3ccccc32)c1
InChIKey: KOMJTUGGDYEETR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.44, ALogP 3.91, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](CCC(=O)N3CCOCC3)C2)s1
InChIKey: PKJPRVVIATWBDB-SFHVURJKSA-N
Target: Inhibin beta A chain (SINGLE PROTEIN), Mus musculus
UniProt: Q04998
Assay: Antagonist activity at activin A in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 404.58, ALogP 2.72, HBA 5, HBD 1, PSA 53.01, QED 0.77
Compound (SMILES): O=C1CC[C@](CCC(=O)N2CCC([C@@H](O)c3cccnc3)CC2)(Cc2cccc3ccccc23)N1
InChIKey: AEPHPUHVRYUFHJ-WDYNHAJCSA-N
Target: Inhibin beta A chain (SINGLE PROTEIN), Mus musculus
UniProt: Q04998
Assay: Antagonist activity at activin A in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 = 23640 nM (pChEMBL 4.630000114440918)
Descriptors: MW 471.6, ALogP 4.18, HBA 4, HBD 2, PSA 82.53, QED 0.54
Compound (SMILES): O=C(NCc1cccc(F)c1)[C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1
InChIKey: JGKNIJRMHBYREK-MRXNPFEDSA-N
Target: Inhibin beta A chain (SINGLE PROTEIN), Mus musculus
UniProt: Q04998
Assay: Antagonist activity at activin A in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.44, ALogP 1.69, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(CNCCc2cccnc2)c1
InChIKey: NBHQNPDLNQQPDZ-NRFANRHFSA-N
Target: Inhibin beta A chain (SINGLE PROTEIN), Mus musculus
UniProt: Q04998
Assay: Antagonist activity at activin A in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 415.53, ALogP 1.62, HBA 7, HBD 3, PSA 87.08, QED 0.48
Compound (SMILES): O=C(N[C@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1
InChIKey: SZJRGXOVVZCUKV-PKTZIBPZSA-N
Target: Inhibin beta A chain (SINGLE PROTEIN), Mus musculus
UniProt: Q04998
Assay: Antagonist activity at activin A in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 499.52, ALogP 3.05, HBA 5, HBD 4, PSA 129.75, QED 0.28
Compound (SMILES): Cn1cc(CN2C[C@H](OCc3cccnc3)CN(Cc3ccc(C#CC(C)(C)O)cc3)CC2=O)cn1
InChIKey: FVHXJHGBDARFKM-AREMUKBSSA-N
Target: Inhibin beta A chain (SINGLE PROTEIN), Mus musculus
UniProt: Q04998
Assay: Antagonist activity at activin A in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 487.6, ALogP 2.37, HBA 7, HBD 1, PSA 83.72, QED 0.52
Compound (SMILES): CCCn1ncc(CN2CCN(CCCc3ccccc3)[C@@H](CCO)C2)c1C
InChIKey: CRTNSWILELHMDV-QHCPKHFHSA-N
Target: Inhibin beta A chain (SINGLE PROTEIN), Mus musculus
UniProt: Q04998
Assay: Antagonist activity at activin A in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.57, ALogP 3.1, HBA 5, HBD 1, PSA 44.53, QED 0.68
Compound (SMILES): CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCc3ccccc3)c21
InChIKey: SIXRWSUKYNSLRT-UHFFFAOYSA-N
Target: Inhibin beta A chain (SINGLE PROTEIN), Mus musculus
UniProt: Q04998
Assay: Antagonist activity at activin A in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 443.51, ALogP 3.63, HBA 6, HBD 2, PSA 98.14, QED 0.43
Compound (SMILES): O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(C1CCCC1)CC2
InChIKey: HJZQTXSZCCNFAD-UHFFFAOYSA-N
Target: Inhibin beta A chain (SINGLE PROTEIN), Mus musculus
UniProt: Q04998
Assay: Antagonist activity at activin A in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 2.11, HBA 5, HBD 2, PSA 70.39, QED 0.82
Compound (SMILES): COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)[C@@H]3CNC(=O)C3)C2)c1
InChIKey: BYTOHTNAUOWHKP-GMAHTHKFSA-N
Target: Inhibin beta A chain (SINGLE PROTEIN), Mus musculus
UniProt: Q04998
Assay: Antagonist activity at activin A in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.55, ALogP 1.63, HBA 5, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)c1cc(Cl)c(Cl)[nH]1)C2
InChIKey: LVIIKCXMLIYKGQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.19, ALogP 1.98, HBA 4, HBD 3, PSA 96.69, QED 0.79
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)c1cc(Br)c[nH]1)C2
InChIKey: BLVUHBPPOCCSKR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.19, ALogP 1.44, HBA 4, HBD 3, PSA 96.69, QED 0.77
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)c1cc(Br)c(Br)[nH]1)C2
InChIKey: VFRWNXQAZMHKQZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.09, ALogP 2.2, HBA 4, HBD 3, PSA 96.69, QED 0.7
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)c1cc3ccccc3[nH]1)C2
InChIKey: ICPXSXGSVMAZIW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 307.36, ALogP 1.83, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): COC(=O)CC(=O)Nc1ncc2c(n1)CCC(NC(=O)c1cc(Br)c(Br)[nH]1)C2
InChIKey: XBSOROZTBAHHSU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 515.16, ALogP 2.12, HBA 6, HBD 3, PSA 126.07, QED 0.41
Compound (SMILES): Nc1nc2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JLONQDUHUFTMRG-RXMQYKEDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 420.13, ALogP 2.87, HBA 4, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: KGFYQRFZYURLEH-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.2, ALogP 2.79, HBA 6, HBD 3, PSA 113.18, QED 0.42
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: QYHWCROWSKRSHP-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 520.2, ALogP 2.79, HBA 6, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: QEXLBJRFQBGWAC-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 534.23, ALogP 3.18, HBA 6, HBD 3, PSA 113.18, QED 0.49
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: QYHWCROWSKRSHP-SSDOTTSWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 520.2, ALogP 2.79, HBA 6, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: QMDHVWJSHLQPDK-VIFPVBQESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.31, ALogP 2.02, HBA 6, HBD 3, PSA 113.18, QED 0.49
Compound (SMILES): O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: CTHMWOXOLOMKJN-YFKPBYRVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.15, ALogP 2.31, HBA 5, HBD 4, PSA 124.18, QED 0.49
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JDRIHSSGXXPQER-LURJTMIESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.18, ALogP 2.7, HBA 5, HBD 4, PSA 124.18, QED 0.46
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: BGZNIXFHOSDNBY-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 520.2, ALogP 3.09, HBA 5, HBD 4, PSA 124.18, QED 0.47
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JDRIHSSGXXPQER-ZCFIWIBFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.18, ALogP 2.7, HBA 5, HBD 4, PSA 124.18, QED 0.46
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: XPBDSSHJVYDJEF-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.28, ALogP 1.93, HBA 5, HBD 4, PSA 124.18, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: XTOBVHZEYFCCQZ-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.17, ALogP 3.24, HBA 4, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): O=C1CCN2C(=N1)SC1=C2CC[C@H](NC(=O)c2cc(Br)c(Br)[nH]2)C1
InChIKey: QPMJHZUYYUJQOK-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 474.18, ALogP 3.37, HBA 4, HBD 2, PSA 77.56, QED 0.69
Compound (SMILES): NC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: BXRPCENYROLEOF-LURJTMIESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 505.19, ALogP 2.1, HBA 5, HBD 4, PSA 129.97, QED 0.46
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: ZPEYURPXRYWGHZ-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 2.41, HBA 6, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN2CCC[C@@H]2C1
InChIKey: KHIZNEYVKZPOBP-MRXNPFEDSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 channel
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 403.48, ALogP 2.55, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIKey: IDIMHHNGWGAZGB-CYBMUJFWSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 channel
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 472.37, ALogP 3.85, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Cl.O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIKey: KZRCYRFDOFTBHY-BTQNPOSSSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 channel
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 455.91, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): [N-]=[N+]=NCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])OC(C(=O)O)=C[C@@H]1O
InChIKey: AVDBZBDBFJBQOS-NCJYIMSCSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human recombinant NEU2 expressed in Escherichia coli using Neu5Acalpha2-3GalbetapNP substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.28, ALogP -1.46, HBA 8, HBD 5, PSA 233.84, QED 0.2
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: QWZZJNNQJSVEEN-OCOZRVBESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.46, ALogP 4.5, HBA 3, HBD 1, PSA 57.06, QED 0.73
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1ccc(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: WOOHCDFWINCKHH-OCEACIFDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 386.45, ALogP 4.64, HBA 3, HBD 1, PSA 57.06, QED 0.71
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1cc(F)c(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: WWZCKJOSLFFMMU-CYYJNZCTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.44, ALogP 4.78, HBA 3, HBD 1, PSA 57.06, QED 0.53
Compound (SMILES): COc1cc(CCNCc2cccc3c2OCO3)c(OC)cc1Br
InChIKey: ZARWKXFCGDTLHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at human 5-HT2A receptor expressed in human tsA201 cells after 30 mins by inositol phosphate turnover assay
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 394.27, ALogP 3.53, HBA 5, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): COc1cc(CCNCc2cccc3ccoc23)c(OC)cc1Br
InChIKey: VPEJCRRRTLASBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 390.28, ALogP 4.54, HBA 4, HBD 1, PSA 43.63, QED 0.6
Compound (SMILES): COc1cc(CCNCc2cccc3ccsc23)c(OC)cc1Br
InChIKey: JGEBLVWABHNDMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 406.35, ALogP 5.01, HBA 4, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): COc1cc(CCNCc2cccc3ncoc23)c(OC)cc1Br
InChIKey: OKNZPILVURBUBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 391.27, ALogP 3.94, HBA 5, HBD 1, PSA 56.52, QED 0.62
Compound (SMILES): COc1cc(CCNCc2cccc3c2OCC3)c(OC)cc1Br
InChIKey: QBSWOTCICIQFIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 392.29, ALogP 3.73, HBA 4, HBD 1, PSA 39.72, QED 0.73
Compound (SMILES): COc1cc(CCNCc2cccc3nc[nH]c23)c(OC)cc1Br
InChIKey: UCFZWJINNYYYMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 390.28, ALogP 3.67, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): COc1cc(CCNCc2cccc3cn[nH]c23)c(OC)cc1Br
InChIKey: SXKQBXBQCCNYIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.28, ALogP 3.67, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): COc1cc(CCNCc2cccc3cc[nH]c23)c(OC)cc1Br
InChIKey: DUQFSCNNWPPXLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 389.29, ALogP 4.28, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): COc1cc(CCNCc2ccc[nH]c2=O)c(OC)cc1Br
InChIKey: QDCQSKDZUVJKCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.24, ALogP 2.49, HBA 4, HBD 2, PSA 63.35, QED 0.74
Compound (SMILES): COc1cc(CCNCc2cccnc2OC)c(OC)cc1Br
InChIKey: XKSCFRKBRGYPPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 381.27, ALogP 3.2, HBA 5, HBD 1, PSA 52.61, QED 0.71
Compound (SMILES): COc1cc(CCNCc2ccccn2)c(OC)cc1Br
InChIKey: FTGWSNODMDDJLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 351.24, ALogP 3.19, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): COc1cc(CCNCc2cccnc2)c(OC)cc1Br
InChIKey: WDRUYBMUTNCXAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.24, ALogP 3.19, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): COc1cc(CCNCc2ccncc2)c(OC)cc1Br
InChIKey: AYLJWEYRCXKAIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 351.24, ALogP 3.19, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): COc1cc(CCNCc2cccc(OC)c2OC)c(OC)cc1Br
InChIKey: FSFKWEKZJSVUMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 410.31, ALogP 3.82, HBA 5, HBD 1, PSA 48.95, QED 0.64
Compound (SMILES): COc1ccc(CNCCc2cc(OC)c(Br)cc2OC)c(OC)c1
InChIKey: IPYZTKHAQSCLDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.31, ALogP 3.82, HBA 5, HBD 1, PSA 48.95, QED 0.64
Compound (SMILES): COc1ccc(OC)c(CNCCc2cc(OC)c(Br)cc2OC)c1
InChIKey: BBIMHLFFOJQGNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 410.31, ALogP 3.82, HBA 5, HBD 1, PSA 48.95, QED 0.64
Compound (SMILES): COc1cc(CCNCc2c(OC)cccc2OC)c(OC)cc1Br
InChIKey: LTMHOYKRAWHOMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 410.31, ALogP 3.82, HBA 5, HBD 1, PSA 48.95, QED 0.64
Compound (SMILES): COc1cc(CCNCc2cccc(OC)c2F)c(OC)cc1Br
InChIKey: GXBUJLFNLNQTNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 398.27, ALogP 3.95, HBA 4, HBD 1, PSA 39.72, QED 0.68
Compound (SMILES): COc1cc(CCNCc2cccc(OC)c2O)c(OC)cc1Br
InChIKey: ITHRILISLCBUSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 396.28, ALogP 3.51, HBA 5, HBD 2, PSA 59.95, QED 0.67
Compound (SMILES): COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1
InChIKey: NFOSUSKGYPPAMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 380.28, ALogP 3.81, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): COc1cc(CCNCc2cccc(O)c2)c(OC)cc1Br
InChIKey: MZWUFGTUXRBVNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 366.26, ALogP 3.5, HBA 4, HBD 2, PSA 50.72, QED 0.74
Compound (SMILES): OC(CCn1cc(-c2ccc3ncccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: VVNKMNCWRHQTDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 497.43, ALogP 4.37, HBA 7, HBD 1, PSA 70.31, QED 0.41
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: DCPPWKFRGIUQDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 473.4, ALogP 3.84, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1C2
InChIKey: UXVSPCRUHCDGHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 510.46, ALogP 4.87, HBA 4, HBD 2, PSA 55.81, QED 0.37
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccccc3c12
InChIKey: JXJSVFUEFQUINC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.57, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: ADEPEJRBGJHFFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 4.87, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccc(C(F)(F)F)cc3c12
InChIKey: NGNLQRJYJYGKEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.26, ALogP 4.59, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccc([N+](=O)[O-])cc3c12
InChIKey: HGWMOAFKVPUTHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.26, ALogP 3.48, HBA 4, HBD 2, PSA 109.12, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: ZOYFHKSBGNUZAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.88, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: KUXATRZLTYYNKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 3.27, HBA 3, HBD 3, PSA 103.28, QED 0.53
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3ccc(Cl)cc3c12
InChIKey: NNDIINYNYQTYFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.61, ALogP 4.83, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Cl)cccc3c12
InChIKey: ABRIIMZXUFHPCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.71, ALogP 4.22, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Br)cccc3c12
InChIKey: PCUWPDUAQBAWHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.16, ALogP 4.33, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): COc1cccc2c1[nH]c1c3ccccc3nc(C(=O)O)c21
InChIKey: TWECFLXNJZAZBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.29, ALogP 3.58, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(F)c3[nH]c21
InChIKey: UWOGNCRXEQLSQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.28, ALogP 3.72, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: WXMYTQDKBPDSSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.74, ALogP 4.23, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Br)c3[nH]c21
InChIKey: ARYGGCNDASPYNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.21, QED 0.55
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(I)c3[nH]c21
InChIKey: NNSGCMOBDRALMM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.19, ALogP 4.18, HBA 3, HBD 2, PSA 75.21, QED 0.48
Compound (SMILES): O=C(O)c1nc2cc(Cl)ccc2c2[nH]c3c(Cl)cccc3c12
InChIKey: XRQCWSSAUMCSQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.16, ALogP 4.87, HBA 2, HBD 2, PSA 65.98, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: GZABGNNMQYCDLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 4.62, HBA 3, HBD 2, PSA 75.21, QED 0.57
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(F)cccc3c12
InChIKey: REHULOMJRMEOTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.15, ALogP 4.31, HBA 2, HBD 2, PSA 65.98, QED 0.46
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
InChIKey: WGBRJADREQKUMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.61, ALogP 4.83, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Br)cccc3c12
InChIKey: WYQPGNJIFZHADC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.06, ALogP 4.93, HBA 2, HBD 2, PSA 65.98, QED 0.39
Compound (SMILES): COc1ccc2nc(C(=O)O)c3c4cccc(Cl)c4[nH]c3c2c1
InChIKey: JWICEQLMDWKZGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.74, ALogP 4.23, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)c1
InChIKey: VCFPJHJKTXRDGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.84, ALogP 5.9, HBA 3, HBD 2, PSA 75.21, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)cc1
InChIKey: RXWMALGCZKYSQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.84, ALogP 5.9, HBA 3, HBD 2, PSA 75.21, QED 0.39
Compound (SMILES): Cc1c(C=C2C(=O)NC(=S)NC2=O)c2ccccc2n1Cc1ccc(Br)cc1
InChIKey: SCEGFUSFDRBYJA-UHFFFAOYSA-N
Target: Nucleophosmin (SINGLE PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of phosphorylated NPM1 recruitment to chromatic in 6 Gy irradiated human A549 cells assessed as extraction of pT199NPM1 pretreated 30 mins and measured after 90 mins of irradiation by Western blot analysis in presence of high NP-40 lysis buffer
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.35, ALogP 3.67, HBA 4, HBD 2, PSA 63.13, QED 0.36
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: DIVBIWIDMRSEHZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)=C3c2ccc(O)cc2)c1
InChIKey: YOCBJVZWBKOHSG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 4428.57 nM (pChEMBL 5.349999904632568)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)NO)cc1)=C2c1ccc(O)cc1
InChIKey: NZMKLSKDPIRQSD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): COc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)NO)cc1)=C2c1ccc(O)cc1
InChIKey: YHHOQWQVGLXXDM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 636.72, ALogP 5.04, HBA 9, HBD 4, PSA 160.49, QED 0.08
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(F)cc4)C2O3)cc1)NO
InChIKey: LIYSSIOKBQZJDM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 624.69, ALogP 5.18, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Br)cc4)C2O3)cc1)NO
InChIKey: QFEYBEDSTQYORZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 685.59, ALogP 5.8, HBA 8, HBD 4, PSA 151.26, QED 0.08
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc5ccccc45)C2O3)cc1)NO
InChIKey: PQXAOJPTBDMVNK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 656.76, ALogP 6.19, HBA 8, HBD 4, PSA 151.26, QED 0.06
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc5ccccc5c4)C2O3)cc1)NO
InChIKey: ALNLKXXOMGFZNP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 306.93 nM (pChEMBL 6.510000228881836)
Descriptors: MW 656.76, ALogP 6.19, HBA 8, HBD 4, PSA 151.26, QED 0.06
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccccc3)N2)cc1
InChIKey: CUUQIXQBMUAMLK-QKDODKLFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 464.61, ALogP 4, HBA 5, HBD 2, PSA 51.1, QED 0.58
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccccc3)N2CCc2ccccc2)cc1
InChIKey: JERHAMYESMKTSI-IMKBVMFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 3155 nM (pChEMBL 5.5)
Descriptors: MW 568.77, ALogP 5.96, HBA 5, HBD 1, PSA 42.31, QED 0.27
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](Cc4ccccc4)N3C[C@@H]2Cc2ccc(O)cc2)N1
InChIKey: OMFFIQMTUFOANM-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 1332 nM (pChEMBL 5.880000114440918)
Descriptors: MW 430.6, ALogP 3.8, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](Cc4ccccc4)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: RDAXOAHVMDAOHY-CPCREDONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 534.75, ALogP 5.76, HBA 5, HBD 1, PSA 42.31, QED 0.38
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccc(O)cc3)N2)cc1
InChIKey: GNVWXSAUSYCZQJ-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 480.61, ALogP 3.71, HBA 6, HBD 3, PSA 71.33, QED 0.5
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccc(O)cc3)N2CCc2ccccc2)cc1
InChIKey: DRTBLPHNDVXELL-AFEGWXKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 584.76, ALogP 5.66, HBA 6, HBD 2, PSA 62.54, QED 0.27
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccccc2)N1
InChIKey: SUBVKHWASCAJSE-PCCBWWKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.55, ALogP 3.51, HBA 4, HBD 1, PSA 30.87, QED 0.87
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccccc2)N1CCc1ccccc1
InChIKey: YIGDYGMJUIPHIY-YTCPBCGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 2747 nM (pChEMBL 5.559999942779541)
Descriptors: MW 470.71, ALogP 5.47, HBA 4, HBD 0, PSA 22.08, QED 0.51
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccccc3)CN21
InChIKey: AWUVNSPAQOHJHW-WPFOTENUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 5043 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.57, ALogP 3.41, HBA 5, HBD 2, PSA 51.1, QED 0.78
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccncc2)CC1
InChIKey: CVBXZIGBTQHMOZ-DNVJHFABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 1351 nM (pChEMBL 5.869999885559082)
Descriptors: MW 384.5, ALogP 3.9, HBA 4, HBD 1, PSA 45.59, QED 0.85
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: WCHFHKCWWZOPBX-RBZQAINGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 2387 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.51, ALogP 4.5, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: NQRUEBLEXJSZRM-YTFSRNRJSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 6194 nM (pChEMBL 5.210000038146973)
Descriptors: MW 384.5, ALogP 3.45, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CC=C(c2ccccc2)CC1
InChIKey: WYGYLMVTFOCJJD-RBZQAINGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 2825 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.49, ALogP 4.41, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CCN(CCCc1ccccc1)[C@@H]1CC[C@H](OCc2ccc(F)cc2)C[C@H]1O
InChIKey: WLPWQGRWLVHXSV-RBZQAINGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 385.52, ALogP 4.58, HBA 3, HBD 1, PSA 32.7, QED 0.69