lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OKAPTEQUUMALED-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of Src-1 by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.97, ALogP 6.66, HBA 5, HBD 1, PSA 73.46, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4cc(Cl)ccc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: CFNFKPVONGQJGI-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of Src-1 by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1nc2ccccc2s1
InChIKey: SJEXSMOVRPPLBZ-VXMMSVGHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scintillation counter
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester [3H]7a binding to Dopamine transporter of rat striatal membranes
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1
InChIKey: TVJLRPRXHKJIFM-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of Src-1 by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of Src-1 by HTRF assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: MHWFCZPGHYGQMR-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of Src-1 by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: VCGPMOWAJJLSHO-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of Src-1 by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.91, ALogP 4.13, HBA 9, HBD 1, PSA 117.59, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP 1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): OCCc1ccc(O)c(O)c1
InChIKey: JUUBCHWRXWPFFH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 154.16, ALogP 0.63, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCCOc3cc(F)ccc3Br)no2)n1
InChIKey: PDACCUWRIROUSQ-UHFFFAOYSA-N
Target: Acyl-CoA 6-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O95864
Assay: Inhibition of delta-6 desaturase expressed in HepG2 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.2, ALogP 2.16, HBA 9, HBD 1, PSA 125.39, QED 0.5
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)n[nH]1
InChIKey: IAUVZRBJEZBOFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O
InChIKey: AUNMHWAGSWQKHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 355.48, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: OETACQDMBICFOM-ZWKOTPCHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Antagonist activity at human recombinant GluK2 receptor expressed in human HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.28, ALogP 2.55, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-CYBMUJFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERbeta ligand binding domain expressed in Escherichia coli BL21 cells after 1 hr by TR-FRET assay
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OKAPTEQUUMALED-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by HTRF assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 546.97, ALogP 6.66, HBA 5, HBD 1, PSA 73.46, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4cc(Cl)ccc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: CFNFKPVONGQJGI-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1
InChIKey: TVJLRPRXHKJIFM-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: MHWFCZPGHYGQMR-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: VCGPMOWAJJLSHO-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by HTRF assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 518.91, ALogP 4.13, HBA 9, HBD 1, PSA 117.59, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP 2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): OCCc1ccc(O)c(O)c1
InChIKey: JUUBCHWRXWPFFH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 154.16, ALogP 0.63, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells 90 mins by liquid scintillation counting analysis
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)n[nH]1
InChIKey: IAUVZRBJEZBOFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O
InChIKey: AUNMHWAGSWQKHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 355.48, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-CYBMUJFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in U2OS cells coexpressing pCMX-hSRC3 assessed as luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP 2C19
Measurement: IC50 > 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)n[nH]1
InChIKey: IAUVZRBJEZBOFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O
InChIKey: AUNMHWAGSWQKHU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 355.48, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-CYBMUJFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Displacement of [3H]E2 from rat ERbeta1 after 90 mins
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP 2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in field-stimulated mouse vas deferens
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine receptor A2b by cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP 3A4
Measurement: IC50 > 5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of human DOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A adenosine receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of human 5HT2A
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of human MOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5HT2B
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human KOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain tissue
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66