lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VLDSOJXTMRDIAY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in COS7 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 662.77, ALogP 6.21, HBA 9, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCCC)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: LTJMWCDMMKPNCW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 5.22, HBA 7, HBD 1, PSA 90.29, QED 0.38
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc2ccccc12
InChIKey: ULGBLRQVUYBYQK-WUKNDPDISA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.28, ALogP 3.14, HBA 5, HBD 3, PSA 105.44, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)cc2)oc2cc(O)cc(O)c12
InChIKey: VEVFLFVBUYKEOX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated paclitaxel resistance activity incubated for 5 days by MTS assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 698.68, ALogP 5.56, HBA 13, HBD 4, PSA 187.49, QED 0.09
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: JFXIPXKPXNHKHR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 4.83, HBA 7, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc2c1CCCC2
InChIKey: NYJNCMKWSNJZSM-WUKNDPDISA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.31, ALogP 2.87, HBA 5, HBD 3, PSA 105.44, QED 0.72
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: BECFIRDMFABPHG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.68, ALogP 5.47, HBA 8, HBD 1, PSA 99.52, QED 0.25
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1
InChIKey: MCQVKUSFTJLOFU-IAGOWNOFSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 418.29, ALogP 3.77, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIKey: ZCVVZKAOSRUGRG-MIYQFMIASA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 584.72, ALogP 3.13, HBA 6, HBD 5, PSA 128.79, QED 0.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JAVMKYBLYODMLB-WCWPRPRFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 584.72, ALogP 2.98, HBA 6, HBD 5, PSA 128.79, QED 0.31
Compound (SMILES): CCCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: WELAFDZBRULMPT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.64, ALogP 4.85, HBA 6, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCOC)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: LBMNAFHGVMWZLF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 4.06, HBA 8, HBD 1, PSA 99.52, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@H](CCC)[C@H]1C(=O)O
InChIKey: SRQUTZJZABSZRQ-RQJHMYQMSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human GCN5 using histone peptide as substrate in presence of [14C]-acetyl CoA by microbeta counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 184.19, ALogP 0.97, HBA 3, HBD 1, PSA 63.6, QED 0.52
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NCCOc1ccccc1/C=C/CNC(C)=O)C(C)C)C(N)=O
InChIKey: ZXUVTCBRADPPOT-BBDWGNOWSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 595.74, ALogP 2.03, HBA 7, HBD 6, PSA 171.88, QED 0.14
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NCCOc2ccccc2CCCNC1=O
InChIKey: KMLPTSBNSKGTKS-ILJQZKEFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 572.75, ALogP 3.91, HBA 5, HBD 4, PSA 108.56, QED 0.37
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc3ccccc23)NCCOc2ccccc2CCCNC1=O
InChIKey: DXNKOOLINCJBEM-ILJQZKEFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 572.75, ALogP 3.91, HBA 5, HBD 4, PSA 108.56, QED 0.37
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C(C)=O)CCOc2ccccc2CCCNC1=O
InChIKey: RUZFOEOMTDKHFQ-YIKNKFAXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Displacement of [125I]motilin from human MOTR
Measurement: Ki = 6391 nM (pChEMBL 5.190000057220459)
Descriptors: MW 580.73, ALogP 2.72, HBA 6, HBD 4, PSA 137.07, QED 0.43
Compound (SMILES): CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: LPYXRTXXLKVWKJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.58, ALogP 4.29, HBA 7, HBD 1, PSA 90.29, QED 0.56
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: IEKPELSFCDOQBA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 5.01, HBA 6, HBD 1, PSA 90.29, QED 0.42
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIKey: WGDRKGIORBVJCJ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): CC(C)COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: UZDLZKANCYDPSR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 4.93, HBA 7, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCCC)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: GBEQXAUICOYZNL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 5.16, HBA 6, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1O
InChIKey: NMUKEYNAORQEIT-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): COCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: OXUVMXIUUVNYJO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 3.92, HBA 8, HBD 1, PSA 99.52, QED 0.44
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NC(=O)OCC)c(-c2ccc(Cn3ccnc3)cc2)c1
InChIKey: HSUCPDJVRZPITM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.55, ALogP 4.38, HBA 6, HBD 1, PSA 90.29, QED 0.53
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)NC(=O)OC(C)C)s1
InChIKey: LIBZHQJJLOPSQZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 4.68, HBA 7, HBD 1, PSA 90.29, QED 0.53
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: LHBUCFUELOWNCW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.61, ALogP 4.99, HBA 7, HBD 1, PSA 99.52, QED 0.36
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 by [33P]gamma-ATP incorporation assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1C(=O)O
InChIKey: OSFJVKMQBRMWJJ-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 4, PSA 142.74, QED 0.61
Compound (SMILES): CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)NC(=O)OC(C)(C)C)s1
InChIKey: QLRSKAAYDHYZTC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.52
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(OC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: RDLIGIFXVBIQGT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.58, ALogP 4.6, HBA 7, HBD 1, PSA 99.52, QED 0.43
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CNC1CO2
InChIKey: QDUNOUQOKOYLCH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1-like receptor in porcine striata homogenate
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CO2
InChIKey: QDUNOUQOKOYLCH-MLGOLLRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1-like receptor in porcine striata homogenate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(C(=O)O)c1
InChIKey: QJCGRMZIBAHDTD-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 4, PSA 142.74, QED 0.61
Compound (SMILES): CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)NC(=O)OCCCC(F)(F)F)s1
InChIKey: XHNUQRWWXICBMG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.61, ALogP 5.62, HBA 7, HBD 1, PSA 90.29, QED 0.34
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@H]1CO2
InChIKey: QDUNOUQOKOYLCH-LRDDRELGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1-like receptor in porcine striata homogenate
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1
InChIKey: NCWCSLXGDWIAIT-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 4, PSA 142.74, QED 0.61
Compound (SMILES): CCCCOCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: LVOSHIKIHCLWMB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.66, ALogP 4.48, HBA 7, HBD 1, PSA 90.29, QED 0.38
Compound (SMILES): CCCN1C(=O)N2CCN=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: RFTKOURQQCDPOQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 343.43, ALogP 2.16, HBA 4, HBD 2, PSA 84.82, QED 0.88
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: QMKDXFGVHANNCT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.65, ALogP 4.65, HBA 6, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: UOQYIXROQIKTLQ-JYMLRBTQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.49, ALogP 2.94, HBA 4, HBD 2, PSA 84.82, QED 0.85
Compound (SMILES): CCCCS(=O)(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: NCVDBSQABWZGGA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.69, ALogP 4.27, HBA 7, HBD 1, PSA 98.13, QED 0.43
Compound (SMILES): CCCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: UOQYIXROQIKTLQ-LJLKPOLSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 371.49, ALogP 2.94, HBA 4, HBD 2, PSA 84.82, QED 0.85
Compound (SMILES): CCCCN(C)C(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: SKCSOCOANFPLDY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.68, ALogP 4.99, HBA 6, HBD 1, PSA 84.3, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2c1
InChIKey: KTUUGIXLHKSABH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 543.09, ALogP 6.14, HBA 6, HBD 1, PSA 67.23, QED 0.25
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2cc(CN3CCCCC3)ccc2c1
InChIKey: FJPBPFUKHDZYIJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 486.04, ALogP 6.91, HBA 5, HBD 0, PSA 38.13, QED 0.28
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCOCC3)cc2c1
InChIKey: QUPILHSZFLDDLG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 494.04, ALogP 5.81, HBA 7, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2oc(CN3CCCC3)cc2c1
InChIKey: HJZNQSRZSUDTDL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 461.97, ALogP 6.11, HBA 6, HBD 0, PSA 51.27, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ULGKOBWVPCWKOE-BGYRXZFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 388.47, ALogP 2.38, HBA 6, HBD 2, PSA 109.98, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCCN(C)C)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: VUNOGVXKRYEQTC-PSWAGMNNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.61, ALogP 1.98, HBA 7, HBD 2, PSA 105.02, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(C3)C(C5)C4)[nH]c2n(CCC)c1=O
InChIKey: IDHJABAMUQNMKF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.47, ALogP 2.78, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)C4(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: VCECPHFVMGWDQP-GQMNOOQGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.65, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)C45CCCC5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: LLJYGIMZMSGNRD-YTJYPAFVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.69, ALogP 6.2, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(C34CCC(C(=O)O)(CC3)CC4)nc21
InChIKey: OPYSBGBVQBZGHC-GQKRIFGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 399.5, ALogP 3.28, HBA 4, HBD 2, PSA 101.89, QED 0.79
Compound (SMILES): CCCN1C(=O)N2CC[C@@H](C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: GWKCSUZMIZSQTP-JYMLRBTQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 371.49, ALogP 2.94, HBA 4, HBD 2, PSA 84.82, QED 0.86
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCc1ccccc1-3
InChIKey: IQUUYNDMIQDMKP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.44, ALogP 5.61, HBA 2, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCc1ccccc1-3
InChIKey: PDHOKGGNEKRZHO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 359.47, ALogP 6, HBA 2, HBD 1, PSA 42.23, QED 0.61
Compound (SMILES): Cc1cc(CSC(=N)NC(=N)N)c(C)cc1CSC(=N)NC(=N)N
InChIKey: UQMGTQSCMRRWFV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 366.52, ALogP 1.61, HBA 6, HBD 8, PSA 171.5, QED 0.3
Compound (SMILES): COc1cccc(CSC(=N)N=C(N)N)c1
InChIKey: ULXMKEMTSDYWLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 238.32, ALogP 1.14, HBA 3, HBD 3, PSA 97.48, QED 0.54
Compound (SMILES): CN(C)CC1=Cc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2CC1
InChIKey: PBLFIAGNVFEMPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.99, ALogP 5.66, HBA 5, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): COC[C@H]1CCCN1Cc1cc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2o1
InChIKey: MTAKKFFTZMEHRX-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 506.03, ALogP 6.12, HBA 7, HBD 0, PSA 60.5, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ZAPNHSIRIXRZCP-ZRZAMGCNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.55, ALogP 1.59, HBA 8, HBD 2, PSA 128.08, QED 0.58
Compound (SMILES): C=C1C[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)OC1=O
InChIKey: SAODSJHDCZTVAT-CZADFQNYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: RBARJWNZIPXVBN-DBBGVFOMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.62, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCCN1C(=O)N2CC[C@@H](CC)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: NTRDRCZCOAOXEX-OZJRSANCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 385.51, ALogP 3.33, HBA 4, HBD 2, PSA 84.82, QED 0.83
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)COc1ccccc1-3
InChIKey: GUIVZRGAWZFXEJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.41, ALogP 5.4, HBA 3, HBD 1, PSA 51.46, QED 0.67
Compound (SMILES): N=C(N)NC(=N)SCc1cccc(C(F)(F)F)c1
InChIKey: DWJNPCRXBNWCJC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 276.29, ALogP 2.36, HBA 3, HBD 4, PSA 85.75, QED 0.49
Compound (SMILES): N=C(N)NC(=N)SCc1cccc([N+](=O)[O-])c1
InChIKey: AKUSNPVVKLROGK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 253.29, ALogP 1.25, HBA 5, HBD 4, PSA 128.89, QED 0.28
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCC1)=C2
InChIKey: WUAXCPYYHBPYFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 474.03, ALogP 6.19, HBA 5, HBD 0, PSA 38.13, QED 0.35
Compound (SMILES): Cn1c(CN2CCCC2)cc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21
InChIKey: MIYQNLFTRRTMNL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.02, ALogP 5.86, HBA 6, HBD 0, PSA 43.06, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: CSJZKKRAYVYQCY-SZPZYZBQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 445.52, ALogP 1.5, HBA 7, HBD 3, PSA 139.08, QED 0.56
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: QWXOVSHMPIHALD-LRAFWBICSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 454.65, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): CCCN1C(=O)N2C(=NC[C@H]2C)c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: IMQKVJBKURMEDI-PIHIASKNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 357.46, ALogP 2.55, HBA 4, HBD 2, PSA 84.82, QED 0.87
Compound (SMILES): O=C(O)c1ccc2c(c1)C1CCCOc3ccccc3C1=C2C1CCCCC1
InChIKey: NNDCTQKILRJYQE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.48, ALogP 6.15, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): N=C(N)NC(=N)SCc1ccccc1
InChIKey: AGFAHUNVBVPOFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 208.29, ALogP 1.34, HBA 3, HBD 4, PSA 85.75, QED 0.44
Compound (SMILES): COc1ccc(CSC(=N)N=C(N)N)cc1
InChIKey: DWVCKMGUSJEQPZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 238.32, ALogP 1.14, HBA 3, HBD 3, PSA 97.48, QED 0.54
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCCC1)=C2
InChIKey: DMADJAYTJYCDGS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 488.06, ALogP 6.58, HBA 5, HBD 0, PSA 38.13, QED 0.33
Compound (SMILES): COC[C@H]1CCCN1Cc1cc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1C
InChIKey: JNHZMEBIKUJAIN-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 519.07, ALogP 5.87, HBA 7, HBD 0, PSA 52.29, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)N(C)CC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: BBAIDTHZIBWSIU-PSWAGMNNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 473.57, ALogP 1.93, HBA 8, HBD 1, PSA 119.29, QED 0.59
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: BIJNHUIMVLZCMI-WZEJURQGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.68, ALogP 6.05, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCN1C(=O)N2C(=NC[C@@H]2C)c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: IMQKVJBKURMEDI-RMEHTXHKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.46, ALogP 2.55, HBA 4, HBD 2, PSA 84.82, QED 0.87
Compound (SMILES): N=C(N)/N=C(\N)SCc1ccc(Cl)c(Cl)c1
InChIKey: XDCFNSWEVCXSFO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 277.18, ALogP 2.43, HBA 2, HBD 3, PSA 88.25, QED 0.57
Compound (SMILES): Cc1ccc(CSC(=N)N=C(N)N)cc1
InChIKey: IMHUDBQFIZGFJO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.32, ALogP 1.44, HBA 2, HBD 3, PSA 88.25, QED 0.52
Compound (SMILES): CN(C)CC1CCc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2C1
InChIKey: MLELJHRGOKUEGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.01, ALogP 5.43, HBA 5, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCCC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: GTUOMXJRILRSTH-PSWAGMNNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.57, ALogP 1.98, HBA 8, HBD 2, PSA 128.08, QED 0.54
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: RBARJWNZIPXVBN-AVCGANDTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 440.62, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@@H]4CCCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: LVBKXEIUPSWVOH-RJEDTAKFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 482.71, ALogP 6.44, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCSc1ccccc1-3
InChIKey: PEZZNCRAAZMOJE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.51, ALogP 6.16, HBA 3, HBD 1, PSA 42.23, QED 0.58
Compound (SMILES): N=C(N)/N=C(\N)SCc1ccc(C(F)(F)F)cc1
InChIKey: NZYVKNSSAMMYEY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 276.29, ALogP 2.15, HBA 2, HBD 3, PSA 88.25, QED 0.57
Compound (SMILES): N=C(N)/N=C(\N)SCc1ccc(Cl)cc1
InChIKey: SURMJGLRAYJHBH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.74, ALogP 1.78, HBA 2, HBD 3, PSA 88.25, QED 0.55
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCC1)C2
InChIKey: LCFDTYGDUUJULJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 476.05, ALogP 5.97, HBA 5, HBD 0, PSA 38.13, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC[C@H](CO)CC3)[nH]c2n(CCC)c1=O
InChIKey: HHQNZNMFDUUTOQ-JOCQHMNTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 348.45, ALogP 1.97, HBA 6, HBD 2, PSA 92.91, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)N5CCC(C(=O)O)CC5)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: RZGMWSOSODPDDA-WMPKNSHKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 499.61, ALogP 2.62, HBA 7, HBD 2, PSA 130.29, QED 0.6
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: QWXOVSHMPIHALD-DCMCRMQFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 454.65, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): CN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIKey: YCBFEQBVMXZCRE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.48, ALogP 5.5, HBA 3, HBD 1, PSA 45.47, QED 0.64
Compound (SMILES): N=C(N)/N=C(\N)SCc1ccc(F)cc1
InChIKey: NVKDSQDSZYJQJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.28, ALogP 1.27, HBA 2, HBD 3, PSA 88.25, QED 0.52
Compound (SMILES): N=C(N)NC(=N)SCc1ccc([N+](=O)[O-])cc1
InChIKey: BKRSGWMDAVNEAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 253.29, ALogP 1.25, HBA 5, HBD 4, PSA 128.89, QED 0.28
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCCC1)C2
InChIKey: ZHPSMWWFXSXWBZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 490.07, ALogP 6.36, HBA 5, HBD 0, PSA 38.13, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC[C@H](COCc4ccccc4)CC3)[nH]c2n(CCC)c1=O
InChIKey: LIHIDLZRLXNKCU-MXVIHJGJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.57, ALogP 4.2, HBA 6, HBD 1, PSA 81.91, QED 0.54
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: BIJNHUIMVLZCMI-CLBROTPQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.68, ALogP 6.05, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: WREHUVWNPSWCPW-YJPTXTSQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.51, ALogP 3.18, HBA 4, HBD 2, PSA 84.82, QED 0.83
Compound (SMILES): CC(C)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIKey: RDGAUFRTRMXBJW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.54, ALogP 6.28, HBA 3, HBD 1, PSA 45.47, QED 0.56
Compound (SMILES): N=C(N)/N=C(\N)SCc1cc([N+](=O)[O-])ccc1O
InChIKey: OSBNISOPIWSYMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.29, ALogP 0.74, HBA 5, HBD 4, PSA 151.62, QED 0.27
Compound (SMILES): N=C(N)/N=C(\N)SCc1ccccc1C(F)(F)F
InChIKey: DPVULTRNKVYJTM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 276.29, ALogP 2.15, HBA 2, HBD 3, PSA 88.25, QED 0.57
Compound (SMILES): CN(C)Cc1cc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2s1
InChIKey: XJMIODNDCXPYKT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 452, ALogP 6.04, HBA 6, HBD 0, PSA 38.13, QED 0.33
Compound (SMILES): CCCCNC(=O)[C@H]1CC[C@H](c2nc3c(=O)n(CCC)c(=O)n(CCC)c3[nH]2)CC1
InChIKey: VNIAELPLZNPYDE-WKILWMFISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 417.55, ALogP 2.9, HBA 6, HBD 2, PSA 101.78, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: UOSPNRSEBOMLKH-OYRHEFFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.5, ALogP 2.47, HBA 7, HBD 1, PSA 98.98, QED 0.75
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CCCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: LVBKXEIUPSWVOH-MTMVAOBRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 482.71, ALogP 6.44, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)(C)C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: BFRFZUIRMVRPBP-DRKNDHHNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 399.54, ALogP 3.57, HBA 4, HBD 2, PSA 84.82, QED 0.81
Compound (SMILES): CC(=O)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIKey: IVVJLYCUIHERAK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.49, ALogP 5.42, HBA 3, HBD 1, PSA 62.54, QED 0.62
Compound (SMILES): N=C(N)/N=C(\N)SCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KTMHBNXOHBHKBF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 344.28, ALogP 3.17, HBA 2, HBD 3, PSA 88.25, QED 0.44
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCC3)cc2c1
InChIKey: YUEOOJLKOJXWIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor stably-expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 478.04, ALogP 6.58, HBA 6, HBD 0, PSA 38.13, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC[C@H](C(=O)NCCN(C)C)CC3)[nH]c2n(CCC)c1=O
InChIKey: TXELAPVVYAWXKZ-WKILWMFISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.57, ALogP 1.66, HBA 7, HBD 2, PSA 105.02, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CO)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: VXNGWYZIFXWTDN-BGYRXZFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.49, ALogP 2.29, HBA 6, HBD 2, PSA 92.91, QED 0.81
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4CC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: KIAZXNZNFQTTGJ-AEWUIJDMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 482.71, ALogP 6.3, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CCCN1C(=O)N2C[C@@H](c3ccccc3)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: AAOVNWNYUVSOSO-XWFFHEKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.53, ALogP 3.9, HBA 4, HBD 2, PSA 84.82, QED 0.79
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCN(Cc1ccccc1)c1ccccc1-3
InChIKey: XGOACMWDNFHNOD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.58, ALogP 7.07, HBA 3, HBD 1, PSA 45.47, QED 0.36