lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2ccc3nc(O)c(O)nc3c2C1
InChIKey: IAVZWYIFCWJIEK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1.03, HBA 5, HBD 2, PSA 69.48, QED 0.71
Compound (SMILES): CN1CCc2c(c(Br)c([N+](=O)[O-])c3nc(O)c(O)nc23)C1
InChIKey: NENSCQVKSIWVEO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.15, ALogP 1.7, HBA 7, HBD 2, PSA 112.62, QED 0.59
Compound (SMILES): CN(C)CCCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: DDABWSQTMGPQAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.83, ALogP 4.75, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): CCCCCC/C=C/C#CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: DNZQCJQSBTWFRB-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 413.6, ALogP 6.28, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CN(C)CCCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: GNJLTBRLYYQCLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.86, ALogP 5.31, HBA 2, HBD 0, PSA 8.17, QED 0.55
Compound (SMILES): Cc1cc(OCC2(CON=C(N)N)CC2)cc(C(=O)N(Cc2ccoc2)CC2CC2)c1
InChIKey: QTACJWRHXKUMLS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.52, ALogP 3, HBA 5, HBD 2, PSA 116.31, QED 0.32
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCO3)cc2)c1
InChIKey: DSOZMZYFXRHZGI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 391.52, ALogP 3.78, HBA 4, HBD 2, PSA 74.15, QED 0.7
Compound (SMILES): CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1
InChIKey: RNECCXZBIIYSBX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.51, ALogP 3, HBA 5, HBD 2, PSA 116.31, QED 0.33
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccccn2)CC2CC2)c1
InChIKey: OQTYNRRAPFIBMG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 411.51, ALogP 2.42, HBA 5, HBD 2, PSA 116.06, QED 0.25
Compound (SMILES): CCCN(Cc1ccncc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: BBRLAOIOVXCZMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.5, ALogP 2.42, HBA 5, HBD 2, PSA 116.06, QED 0.26
Compound (SMILES): C[C@@H](C(=O)NC(C)(C)C)N(CC(O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C)CC1CCCCC1
InChIKey: XOXKFPJWQWPNIN-NMYCFRSPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 737.02, ALogP 3.5, HBA 8, HBD 6, PSA 151.9, QED 0.15
Compound (SMILES): CCNC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(O)CN(C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1
InChIKey: RAXCJRXVBGOJSL-JBXOPXORSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 674.95, ALogP 2.32, HBA 8, HBD 6, PSA 151.9, QED 0.17
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: RJKOYONXNLNXMV-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 445.52, ALogP 3.55, HBA 4, HBD 5, PSA 129.33, QED 0.25
Compound (SMILES): COC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: XCEGGAPJHNNCCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-Cyclin A3 at 10 uM
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.44, ALogP 3.84, HBA 7, HBD 2, PSA 102.02, QED 0.63
Compound (SMILES): COc1ccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: LNERPBMKWIZOIQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.48, ALogP 2.24, HBA 8, HBD 2, PSA 142.09, QED 0.46
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(CCC(N)=O)Cc2ccoc2)c1
InChIKey: VGDROPDTBCAHKM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.47, ALogP 1.08, HBA 6, HBD 3, PSA 159.4, QED 0.2
Compound (SMILES): O=c1ccc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2o1
InChIKey: LVOJJZXFKVDALQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 354.84, ALogP 3.77, HBA 4, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccc(C)cc1
InChIKey: JNVJJRSXVJPSIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.68, ALogP 7.08, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cccnc1
InChIKey: VRPRTDILQSIFBE-LPYMAVHISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.45, ALogP 2.8, HBA 7, HBD 1, PSA 89.88, QED 0.43
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccncc1
InChIKey: FRDWJCAUXFUUNA-LPYMAVHISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.45, ALogP 2.8, HBA 7, HBD 1, PSA 89.88, QED 0.43
Compound (SMILES): CCN1CCN(c2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: VIOALNJIAUKRMB-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.59, ALogP 5.21, HBA 6, HBD 2, PSA 56.17, QED 0.57
Compound (SMILES): CCN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: RXCYMHUQTXMXGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.94, ALogP 4.15, HBA 4, HBD 1, PSA 49.74, QED 0.54
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: BBRZZCYVWKZJJY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 415.62, ALogP 6.5, HBA 3, HBD 2, PSA 58.56, QED 0.24
Compound (SMILES): CN1CCc2c(c(Br)cc3nc(O)c(O)nc23)C1
InChIKey: YKNWTELUDKVBEG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 310.15, ALogP 1.79, HBA 5, HBD 2, PSA 69.48, QED 0.78
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccnc2)c1
InChIKey: IHQHRMDKNBEEEL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CC(C)CC(C(=O)N(CC#N)OC(=O)C(F)(F)F)c1cccc(-c2ccncc2)c1
InChIKey: CNLRAYSXYSIRHX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.4, ALogP 4.25, HBA 5, HBD 0, PSA 83.29, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2ccccc2c1
InChIKey: BIVHPZLZDZBHDL-CQSZACIVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.46, ALogP 3.12, HBA 3, HBD 5, PSA 120.1, QED 0.33
Compound (SMILES): CCCN(Cc1ccccn1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: OEAXQWLDGYTGNU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 399.5, ALogP 2.42, HBA 5, HBD 2, PSA 116.06, QED 0.26
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)CC2CCCCC2)c1
InChIKey: UFUJMMSTFKNGQZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.56, ALogP 3.78, HBA 5, HBD 2, PSA 116.31, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCCNC(=O)OC(C)(C)C)SC1(C)C
InChIKey: QWOMJWXUERQGPN-YZNBTXOXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 788.07, ALogP 2.44, HBA 10, HBD 7, PSA 190.23, QED 0.14
Compound (SMILES): CC(=O)C1CSSCC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: TUEXZDIGHDGDGO-VAYPODTHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1533.8
Compound (SMILES): Cc1ccc(NCCNCc2ccc3ccc(=O)oc3c2)cc1Cl
InChIKey: CSWUQNVUGRQASS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.83, ALogP 3.96, HBA 4, HBD 2, PSA 54.27, QED 0.53
Compound (SMILES): O=c1ccc2ccc(CNCCNc3ccc(Cl)cc3)cc2o1
InChIKey: SUJOXUGKODJLMD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.8, ALogP 3.65, HBA 4, HBD 2, PSA 54.27, QED 0.54
Compound (SMILES): O=c1ccc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2o1
InChIKey: WCNYOBWYPYHQCJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 338.38, ALogP 3.25, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)c(Br)c1
InChIKey: VXRQFLJISBWBKS-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.4, ALogP 2.57, HBA 5, HBD 5, PSA 132.57, QED 0.29
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCNC2=NCCCN2)cc1
InChIKey: XAHWDFRDQNVXQX-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 489.55, ALogP 0.17, HBA 8, HBD 5, PSA 158.22, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H](NC=O)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: WQMPBEXXBYBXJU-HPSBNCSOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1546.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c2ccncc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: NJKYQJPDCBMRCI-MIIZVWPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1562.24
Compound (SMILES): CCOC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: IMTWWEPLAHMQFJ-UIKIISBNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00808
Assay: Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of Beta-lactamase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.32, ALogP -0.7, HBA 6, HBD 1, PSA 118.05, QED 0.41
Compound (SMILES): CCCN1CCc2c(c(Br)cc3nc(O)c(O)nc23)C1
InChIKey: AYKHPSMVRLCRKQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.21, ALogP 2.57, HBA 5, HBD 2, PSA 69.48, QED 0.88
Compound (SMILES): CN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: HGIVBBHIACENDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 430.91, ALogP 3.76, HBA 4, HBD 1, PSA 49.74, QED 0.59
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1-c1ncc2n1CCCC2
InChIKey: VPQGFLQYAKHIFJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 429.33, ALogP 5.58, HBA 3, HBD 0, PSA 27.05, QED 0.53
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1-c1ncc2n1CCC2
InChIKey: QMFMUTNLPNHCJI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 415.31, ALogP 5.19, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: CPGLLVIAWAHLKY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 591.75, ALogP 8.56, HBA 6, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O.[I-]
InChIKey: YTBFATPZSKFULM-OZBLHQGLSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 676.98, ALogP 5.95, HBA 7, HBD 2, PSA 97.33, QED 0.12
Compound (SMILES): CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)[C@H]1O.O=C([O-])C(F)(F)F
InChIKey: FQABKRUUFYAYFH-SWIBWIMJSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 643.96, ALogP 6.64, HBA 5, HBD 3, PSA 98.74, QED 0.13
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccc3oc(=O)ccc3c2)CC1
InChIKey: OQQONDKIJNAPNM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 334.42, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): O=c1ccc2cc(CN3CCN(c4ccccc4)CC3)ccc2o1
InChIKey: IXHKEYPHQWBTCK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4oc(=O)ccc4c3)CC2)cc1
InChIKey: KHKRYGLBDNZDKR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.42, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)C2CCC2)c1
InChIKey: LXICDNRAGBGHCP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.48, ALogP 2.76, HBA 5, HBD 2, PSA 116.31, QED 0.27
Compound (SMILES): Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cs1
InChIKey: LNYPUAWZFHLMGZ-PZJWPPBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 449.58, ALogP 2.49, HBA 6, HBD 3, PSA 114.34, QED 0.51
Compound (SMILES): Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cs1
InChIKey: ISYOJGORNOWSJJ-PZJWPPBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.68, ALogP 3.44, HBA 6, HBD 3, PSA 114.34, QED 0.58
Compound (SMILES): OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIKey: OQQVFCKUDYMWGV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.35, ALogP 3.84, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1
InChIKey: GUYYFMCFEPDDFL-OAQYLSRUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.52, ALogP 3.13, HBA 6, HBD 3, PSA 115.17, QED 0.35
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCO/N=C/c3ccc(-c4ccccc4)cc3)cc2)S1
InChIKey: WGTMOCJBCXEHTM-YZSQISJMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.53, ALogP 4.68, HBA 6, HBD 1, PSA 76.99, QED 0.29
Compound (SMILES): O=C(NO)Nc1ccccc1
InChIKey: AAVSQBMWOCNSDL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 152.15, ALogP 1.2, HBA 2, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)N(C)C(C)=O)cc1
InChIKey: MLIZKQBFABUGSB-FDZXEFJMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1548.21
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: DYDIYVXBRLXNLH-GKTYIRDESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1534.18
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)N(C)C(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: BMGOJKRFAAFFAQ-RHNJQLEHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1576.26
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CCCC)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: ZFPBJGGSLDLATD-PTMYVKAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 656.91, ALogP 5.33, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: XVAFSAZVQOMCJD-IPDPXPSLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 656.91, ALogP 5.19, HBA 6, HBD 5, PSA 145.86, QED 0.15
Compound (SMILES): CN(C)CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: JTXLTPOVZSWTDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 332.81, ALogP 4.36, HBA 3, HBD 0, PSA 17.4, QED 0.69
Compound (SMILES): C[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIKey: GNFLSCHXXGDGTG-GHTMCSQZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00808
Assay: Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of Beta-lactamase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 337.38, ALogP -0.27, HBA 4, HBD 1, PSA 95.63, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4ccc(=O)oc4c3)CC2)cc1
InChIKey: ODBPJVULVALJHE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 334.42, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1cccc2ccccc12)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: IFYWPHLAIJGALZ-YJBBJLKTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 528.7, ALogP 3.71, HBA 4, HBD 2, PSA 95.74, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(C(C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: FIIIPMFKPDSIJO-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 396.45, ALogP 1.93, HBA 4, HBD 6, PSA 149.2, QED 0.31
Compound (SMILES): Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: RFSDQDHHBKYQOD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Thr160-phospho CDK2/CyclinA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 339.4, ALogP 3.76, HBA 6, HBD 3, PSA 95.95, QED 0.61
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2cccnc2)CC2CC2)c1
InChIKey: QBJMPGMQHSMMOI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.51, ALogP 2.42, HBA 5, HBD 2, PSA 116.06, QED 0.25
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)c2cc(N(C)C)ccc2S(=O)(=O)N1C.[I-]
InChIKey: GECNNFGTYHBXBF-OBKOODKPSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 691.01, ALogP 6.29, HBA 7, HBD 1, PSA 88.54, QED 0.12
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FPNNFLZOARGOIQ-XPBRGCSKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1493.78
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCN3)cc2)c1
InChIKey: FIFIFHHKQXWADB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.53, ALogP 3.36, HBA 4, HBD 3, PSA 76.95, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC1CCCCC1
InChIKey: LVLZYIYWUYKRKG-VXKWHMMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]phosphopeptide binding to Src SH2 domain.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 555.57, ALogP 2.03, HBA 6, HBD 6, PSA 191.36, QED 0.14
Compound (SMILES): Cc1ccc2c(-c3ccc(CO)o3)nn(Cc3ccccc3)c2c1
InChIKey: JQKVINIJSAKLSO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from platelets
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 318.38, ALogP 4.15, HBA 4, HBD 1, PSA 51.19, QED 0.61
Compound (SMILES): CC(C)C[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](CO)CC(C)C
InChIKey: LZYCDYVACWGQDQ-JKGQRNBUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 618.9, ALogP 6.01, HBA 6, HBD 5, PSA 128.12, QED 0.15
Compound (SMILES): COc1ccc(Br)cc1CCc1ccccc1-c1ncc(C)n1C
InChIKey: FIUOROCFBVCBCS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 385.31, ALogP 4.95, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: FQVNNPJLRDCWIO-VUDVURFASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 534.73, ALogP 3.77, HBA 5, HBD 2, PSA 95.74, QED 0.37
Compound (SMILES): CC(=O)[C@@H]1CC(=O)NCCCC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: DWEMTEKQRMZOFC-FPPXIFQBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1504.72
Compound (SMILES): CC(=O)C1C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)CSSC1(C)C
InChIKey: RBSFGDAPDRYGNL-DSKZEDDXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1511.8
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(F)cc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: OYENIRRONIJFGW-ODNGPVGPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.69, ALogP 3.85, HBA 4, HBD 2, PSA 95.74, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1
InChIKey: MMILNCNDWFWTQI-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.55, ALogP 3.53, HBA 4, HBD 6, PSA 149.2, QED 0.22
Compound (SMILES): COc1ccc(Oc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: UJFBIZDVIYZHRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-Cyclin A3 at 100 uM
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 354.41, ALogP 4.11, HBA 6, HBD 1, PSA 82.15, QED 0.72
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccc3ccc(=O)oc3c2)CC1
InChIKey: HAHZZHFQXCHIHM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.42, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): C=CCN(Cc1ccoc1)C(=O)c1cc(Cl)cc(OCCCONC(=N)N)c1
InChIKey: GCDMULBZEQLENH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.87, ALogP 2.94, HBA 5, HBD 3, PSA 113.81, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: XASVNPBDYWQQOB-NYRDMYNHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 680.92, ALogP 2.09, HBA 8, HBD 6, PSA 151.9, QED 0.19
Compound (SMILES): COc1cccc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1OC
InChIKey: KSZBKOKLZQIWFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 372.44, ALogP 3.24, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1cc(Br)cc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1OC
InChIKey: ZDZVACBBQOTFIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 451.34, ALogP 4, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CCCCCC[C@@H](O)CC1CC1CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: HMAPHNNSGQIIAM-KXTRFFEISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.66, ALogP 6.11, HBA 4, HBD 3, PSA 78.79, QED 0.24
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
InChIKey: MTCUAOILFDZKCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC[C@H](C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: OPWQZMHPNHTPHV-OJQOTFAISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.87, ALogP 5.52, HBA 6, HBD 5, PSA 119.92, QED 0.15
Compound (SMILES): CCNC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(O)CN[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1
InChIKey: ORRSQVJMZHWXEE-LAEBXMRJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 660.93, ALogP 1.98, HBA 8, HBD 7, PSA 160.69, QED 0.15
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2ccc(OC)cc2)c2cc(N(C)C)ccc2S(=O)(=O)N1C
InChIKey: ZCJMAJYQZWBZMJ-CLJLJLNGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 488.69, ALogP 5.01, HBA 5, HBD 1, PSA 70.08, QED 0.54
Compound (SMILES): CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccccc2)[C@H]1O
InChIKey: METJFDMYWVYDOK-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.64, ALogP 4.66, HBA 4, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: NXCAYZCMSBBPEB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.47, ALogP 2.61, HBA 5, HBD 2, PSA 116.31, QED 0.26
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCc2ccncc2)CC2CC2)c1
InChIKey: LFWOVSQZHINOHK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.95, ALogP 3.01, HBA 5, HBD 3, PSA 113.56, QED 0.2
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCc2cccnc2)CC2CC2)c1
InChIKey: GTTFLAYZZSTXGU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 445.95, ALogP 3.01, HBA 5, HBD 3, PSA 113.56, QED 0.2
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: HKDIGEWWDHALIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 391.87, ALogP 3.46, HBA 4, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): CCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: KYGISGLSSAUUOY-XGWWGWHESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 542.72, ALogP 4.1, HBA 4, HBD 2, PSA 95.74, QED 0.34
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc3cc[nH]c3c2)c1
InChIKey: QBNGROARPWCXCH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.45, ALogP 4.6, HBA 2, HBD 2, PSA 68.68, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-c2c(F)cccc2F)cc1
InChIKey: CWWIIKLXUPZDOG-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Determination of Binding Constants of HITS to TTR: Dissociation Constants (Kd) associated with the binding of ligands to TTR are expressed in nM. Thermodynamic Binding Parameters associated with ligand binding to TTR; Binding free energies (ΔG), enthalpies (ΔH), and binding entropies (TΔS) values are reported in units of kcal mol−1.
Measurement: Kd = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 234.2, ALogP 3.33, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): OCc1ccc(-c2nn(Cc3ccccc3)c3cc(F)ccc23)o1
InChIKey: CCXIVOGMSQZBSB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from platelets
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.34, ALogP 3.98, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): Cc1ccc(O)c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1
InChIKey: VBRNLOQCBCPPHL-VHEBQXMUSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.38, ALogP 4.22, HBA 6, HBD 3, PSA 119.55, QED 0.48
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NC(=O)CCl)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C
InChIKey: KGCGCEWAJOGOQT-KAYWLYCHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 550.17, ALogP 5.18, HBA 5, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): COC(=O)CCN(CC1CC1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1
InChIKey: RXJIQVCZQYDERR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.9, ALogP 1.73, HBA 6, HBD 2, PSA 129.47, QED 0.17
Compound (SMILES): CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O
InChIKey: LDZIKONCRYGLFY-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 489.64, ALogP 4.56, HBA 6, HBD 2, PSA 112.78, QED 0.39
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: KENDJHYSMXFIPZ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.97, ALogP 4.2, HBA 4, HBD 5, PSA 129.33, QED 0.23
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIKey: QQUCDQPJIAUPNB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 500.39, ALogP 5.07, HBA 4, HBD 5, PSA 129.33, QED 0.22
Compound (SMILES): COc1ccc(Oc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: MYZCPKDNZHBRTN-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 461.52, ALogP 3.77, HBA 5, HBD 5, PSA 138.56, QED 0.24
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-c3ccncc3)cc2)c1
InChIKey: BWSKELGOZUEVLA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 383.5, ALogP 5.19, HBA 3, HBD 1, PSA 65.78, QED 0.57
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(OCc2ccccc2)c1
InChIKey: QORDBJCUPBOKCN-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 445.52, ALogP 3.55, HBA 4, HBD 5, PSA 129.33, QED 0.25
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2ccc(O)cc2)c2cc(N(C)C)ccc2S(=O)(=O)N1C
InChIKey: HYBFRSKEZDNMOO-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.67, ALogP 4.7, HBA 5, HBD 2, PSA 81.08, QED 0.58
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: KBVSLHWLWRPKIT-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.29, ALogP 3.28, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCC(=O)O)CC2CC2)c1
InChIKey: RBHFZDKMCRSZRJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 412.87, ALogP 1.85, HBA 5, HBD 4, PSA 137.97, QED 0.18
Compound (SMILES): c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: XWWRLKIBRPJQJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Thr160-phospho CDK2/CyclinA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 4.06, HBA 5, HBD 2, PSA 75.72, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1
InChIKey: IFZNRMMNIPIRFG-RPLLCQBOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 555.76, ALogP 4.94, HBA 6, HBD 3, PSA 126.65, QED 0.42