lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(C(=O)N4CCCCC4)c3)ncc2c1=O
InChIKey: HNEMHQQLAZYDHS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced CSF1R autophosphorylation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.58, ALogP 3.74, HBA 7, HBD 2, PSA 123.21, QED 0.42
Compound (SMILES): O=C(CNC(=O)c1cccc(Br)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: CYWPPUUVWBYSFX-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.76, ALogP 3.22, HBA 3, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCOC(=O)c1nc2cnc(Nc3ccccc3)nc2n(-c2ccccc2)c1=O
InChIKey: CIZZUEUKGNBQPP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 387.4, ALogP 3.1, HBA 8, HBD 1, PSA 99, QED 0.53
Compound (SMILES): N#Cc1cccc(C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2)c1
InChIKey: ZOSYWIXTJOFFSG-LJQANCHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 2.33, HBA 4, HBD 2, PSA 85.23, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: WBBOGBYWDGJAHL-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2b in THP1 cells
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 389.86, ALogP 2.6, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): COc1cc2c(cc1OCCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIKey: YFECXGPDRODCND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant Chk1
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 451.44, ALogP 3.96, HBA 8, HBD 3, PSA 132.19, QED 0.36
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)O[C@@H]2C(=O)[O-])O[C@@H]1COS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: KANWQVYOJVQXEF-HBHGRBJKSA-K
Target: Fibronectin (SINGLE PROTEIN), Homo sapiens
UniProt: P02751
Assay: Binding affinity to fibronectin using surface plasmon resonance imaging sensor method
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 972.05, ALogP -3.19, HBA 22, HBD 13, PSA 396.19, QED 0.03
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)O[C@@H]2C(=O)[O-])O[C@@H]1COS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: SZHVRGGGEKJMFQ-SSLHKNAPSA-L
Target: Fibronectin (SINGLE PROTEIN), Homo sapiens
UniProt: P02751
Assay: Binding affinity to fibronectin using surface plasmon resonance imaging sensor method
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 891.99, ALogP -2.62, HBA 21, HBD 12, PSA 355.81, QED 0.03
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC(F)(F)F)cc1C)C2=O
InChIKey: URUCYWFWXJIOEZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 657.67, ALogP 5.59, HBA 8, HBD 1, PSA 124.13, QED 0.22
Compound (SMILES): CNCC1Cc2c([nH]c3ccc(C(=O)Nc4nccs4)cc23)C(=O)N1
InChIKey: BOFVDHXCVJRCCL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.42, ALogP 1.75, HBA 5, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): CN(C)CC1Cc2c([nH]c3ccc(C(=O)Nc4nccs4)cc23)C(=O)N1
InChIKey: UZGMDHZNDFGHSD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 2.09, HBA 5, HBD 3, PSA 90.12, QED 0.66
Compound (SMILES): NCC1Cc2c([nH]c3ccc(C(=O)Nc4nccs4)cc23)C(=O)N1
InChIKey: FMRWLLNOPBTLDC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 341.4, ALogP 1.49, HBA 5, HBD 4, PSA 112.9, QED 0.58
Compound (SMILES): O=C(Nc1nccs1)c1ccc2[nH]c3c(c2c1)CC(CO)NC3=O
InChIKey: YRZLOOZAPFSUAZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 by DELFIA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.38, ALogP 1.52, HBA 5, HBD 4, PSA 107.11, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCCNC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: FHGAKABCWGURMG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.5, ALogP 3.62, HBA 5, HBD 2, PSA 68.06, QED 0.49
Compound (SMILES): C[C@H](N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: ASQPNMCVHWLECS-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by whole blood assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 530.84, ALogP 5.46, HBA 5, HBD 2, PSA 86.35, QED 0.31
Compound (SMILES): CC(C)(N)C(=O)NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1
InChIKey: HMWOQAVOVSHPHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha by whole blood assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 544.87, ALogP 5.85, HBA 5, HBD 2, PSA 86.35, QED 0.29
Compound (SMILES): Cc1cn2cc(C#N)cc2c(C#Cc2cccc(C(F)(F)F)c2)n1
InChIKey: FOBUWPBEGIITGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.29, ALogP 3.93, HBA 3, HBD 0, PSA 41.09, QED 0.59
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(C#N)c2)n1
InChIKey: XUOMDIRLKWTMNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 325.29, ALogP 3.93, HBA 3, HBD 0, PSA 41.09, QED 0.59
Compound (SMILES): Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(NS(C)(=O)=O)c2)n1
InChIKey: ATBFJRPOJMEYFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.39, ALogP 3.43, HBA 4, HBD 1, PSA 63.47, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: AYNAORGENYBYKQ-CQJMVLFOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against CF40.NS3pro from Dengue virus type 2
Measurement: Ki = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 742.95, ALogP 0.42, HBA 10, HBD 11, PSA 296.18, QED 0.03
Compound (SMILES): CC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: MNDLKOGKSGXXRF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 3.28, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): CCn1c2ccc(C(C)=O)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: HVFKDVGFDPVRIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.47, ALogP 3.76, HBA 5, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): Cc1c(CCO)sc[n+]1Cc1cnccc1N
InChIKey: VIGNIFPTGMMAJL-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of transketolase by TPPK/apo-TK coupled assay
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 250.35, ALogP 0.9, HBA 4, HBD 2, PSA 63.02, QED 0.79
Compound (SMILES): O=C(C1=NCCS1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1
InChIKey: HISAFMZOFCZIPU-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 399.56, ALogP 2.79, HBA 5, HBD 0, PSA 52.98, QED 0.71
Compound (SMILES): O=C(c1ncc[nH]1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1
InChIKey: OFKFFYKVZCMSNO-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig kidney PEP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.49, ALogP 2.68, HBA 4, HBD 1, PSA 69.3, QED 0.75
Compound (SMILES): CNCCc1cn(C2=C(c3c[nH]c4ccc(C(=O)N(C)C)cc34)C(=O)NC2=O)c2ccccc12
InChIKey: OVLKYTLDYIZWPD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 455.52, ALogP 2.61, HBA 5, HBD 3, PSA 99.23, QED 0.39
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2)C(=O)N(C)C1=O
InChIKey: ZFLSZXDOPRIZOV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.12, HBA 3, HBD 0, PSA 57.69, QED 0.55
Compound (SMILES): COc1ccc2oc(C(=O)[C@H](Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: ORAVNVBIQVBAJU-QHCPKHFHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 541.54, ALogP 3.39, HBA 9, HBD 2, PSA 142.34, QED 0.27
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N1CCC(C)(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1
InChIKey: IXOKUEWZNUGLNN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 497.49, ALogP 4.83, HBA 4, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C2=NCCO2)c1=O
InChIKey: LIGWYZKGLKGVSK-IBGZPJMESA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human chymase
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 463.47, ALogP 1.36, HBA 8, HBD 2, PSA 128.67, QED 0.52
Compound (SMILES): CC1(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: WRSQDCNPGOEXAQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 483.46, ALogP 4.52, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): CC1(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: OCGBVLQLCRQMAB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 517.91, ALogP 5.17, HBA 4, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: JCZKKGZHOSBLBV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 422.98, ALogP 3.3, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(CN1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2)C1=O)Nc1ccccc1
InChIKey: FAUSTANOHBODCD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 4.45, HBA 4, HBD 1, PSA 93.27, QED 0.54
Compound (SMILES): CN(c1cccc(NC(=O)CN2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3N(C3CCCCC3)C2=O)c1)c1nn[nH]n1
InChIKey: FBOPUWVLYGBEMF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 587.69, ALogP 4.72, HBA 8, HBD 2, PSA 147.73, QED 0.38
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: KZUCBEYDRUCBCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(F)F)n1
InChIKey: PRDVIBNMPLEMHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49185
Assay: Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced cJun phosphorylation after 30 mins
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 533.98, ALogP 4.83, HBA 7, HBD 0, PSA 91.03, QED 0.3
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CCC(C)(C)O)n1
InChIKey: NSOWFIRCXBENCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49185
Assay: Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced cJun phosphorylation after 30 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 556.08, ALogP 4.72, HBA 8, HBD 1, PSA 111.26, QED 0.3
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC2CC2)n(CC(F)F)n1
InChIKey: JEJMFKYPHZDFNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49185
Assay: Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced cJun phosphorylation after 30 mins
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 538.98, ALogP 5.32, HBA 6, HBD 1, PSA 85.99, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(N)cc3)cc1)CC2
InChIKey: IPGHATJIKSKXQN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 98200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 431.54, ALogP 4.14, HBA 5, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GYKIUADIZSYZGZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.47, ALogP 4.45, HBA 4, HBD 1, PSA 75.48, QED 0.49
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SMJRRLDASPLDEE-APOSLCTFSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P50250
Assay: Inhibition of Plasmodium falciparum SAHH
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.26, ALogP -1.18, HBA 8, HBD 4, PSA 130.31, QED 0.51
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZLJQBJBJBIATTP-APOSLCTFSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P50250
Assay: Inhibition of Plasmodium falciparum SAHH
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.29, ALogP -1.73, HBA 9, HBD 5, PSA 156.33, QED 0.43
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncsn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: QEALVBRJCBVLMA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 535.71, ALogP 5.15, HBA 9, HBD 0, PSA 74.41, QED 0.28
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccncc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: AYYSGMZEWUNOSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 528.7, ALogP 5.69, HBA 7, HBD 0, PSA 61.52, QED 0.26
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4noc(C(C)(C)C)n4)c4ccccc43)CC2)C(C)C)c1
InChIKey: OVRPSSWJEBYDJJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 575.75, ALogP 5.98, HBA 9, HBD 0, PSA 87.55, QED 0.23
Compound (SMILES): Cc1ccc2[nH]c3ccncc3c2c1
InChIKey: FWFZLMCEYFKUTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)NC2C(=O)N(CC(=O)N3CCCC3)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: TYMMXZFVKMSUTR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Binding affinity to mouse CCK1 receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 546.63, ALogP 2.11, HBA 5, HBD 2, PSA 122.37, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(SCC(=O)O)c2)C(=O)N(C2CCCCCC2)c2ccccc21
InChIKey: ODMAYKFSTPTMKE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 594.73, ALogP 6.01, HBA 6, HBD 2, PSA 127.33, QED 0.27
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIKey: ZTAOSFCZIBRXKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.4, ALogP 4.42, HBA 4, HBD 1, PSA 78.67, QED 0.74
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC2CC2)n(C)n1
InChIKey: GKVXJRRPJPKFDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49185
Assay: Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced cJun phosphorylation after 30 mins
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 488.98, ALogP 4.59, HBA 6, HBD 1, PSA 85.99, QED 0.39
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(N)=O)n(CC)n1
InChIKey: KZUMPIXAAHNBCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49185
Assay: Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced cJun phosphorylation after 30 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 462.94, ALogP 4.28, HBA 6, HBD 1, PSA 99.98, QED 0.41
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: DBQZASGDXHKXJF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 371.48, ALogP 4.12, HBA 3, HBD 2, PSA 58.36, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: JMEQSJIJVWFGMT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 461.52, ALogP 4.47, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: ZSBHXKLQJNQJOJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.66, ALogP 3.71, HBA 8, HBD 2, PSA 110.17, QED 0.32
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cnn[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: NHQJUQCJZBZVER-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 518.66, ALogP 4.42, HBA 8, HBD 1, PSA 90.2, QED 0.33
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4csc(C)n4)c4ccccc43)CC2)C(C)C)c1
InChIKey: SFTBDBTVPUYAQX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 548.75, ALogP 6.06, HBA 8, HBD 0, PSA 61.52, QED 0.24
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccccn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: QRYCCXDCLNDSPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 528.7, ALogP 5.69, HBA 7, HBD 0, PSA 61.52, QED 0.26
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccsc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: HCQKPNWGBSJSPN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 533.74, ALogP 6.36, HBA 7, HBD 0, PSA 48.63, QED 0.24
Compound (SMILES): Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIKey: SSZGWFMOPBCXLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 291.31, ALogP 3.12, HBA 5, HBD 1, PSA 70.26, QED 0.79
Compound (SMILES): Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: PLXFRDQUOPPVHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: WNTHBRVKPVTIQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 526.41, ALogP 4.67, HBA 6, HBD 0, PSA 82.44, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ncc[nH]1
InChIKey: PFUVPVAVWLKTQT-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 447.54, ALogP 1.87, HBA 5, HBD 4, PSA 124.34, QED 0.46
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC)n(C)n1
InChIKey: JDXWPKWIWHWDGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49185
Assay: Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced cJun phosphorylation after 30 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 462.94, ALogP 4.06, HBA 6, HBD 1, PSA 85.99, QED 0.44
Compound (SMILES): [O-][C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RPLSMILMVIUFAQ-VVWMKKEXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.3, ALogP -4.22, HBA 6, HBD 5, PSA 124.21, QED 0.32
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(N)=O)n(C)n1
InChIKey: ATYWJBLFZOSGRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49185
Assay: Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced cJun phosphorylation after 30 mins
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.91, ALogP 3.8, HBA 6, HBD 1, PSA 99.98, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIKey: AXIVEKSLVVRMNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 290.43, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCCCC1
InChIKey: ACSGDPPWRUXBPD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8S from human CCK2R
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 475.37, ALogP 3.82, HBA 5, HBD 1, PSA 92.26, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3N)cc1)CC2
InChIKey: TWOKPTYSAQWXIV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 431.54, ALogP 4.14, HBA 5, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4ncccc4c3)cc1)CC2
InChIKey: CQDVKUSRUIHSQR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: SGQWLVLTMUGAHO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.47, ALogP 4.45, HBA 4, HBD 1, PSA 75.48, QED 0.49
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncon4)c4ccccc43)CC2)C(C)C)c1
InChIKey: NFZLTQKGRIIVDV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 519.65, ALogP 4.68, HBA 9, HBD 0, PSA 87.55, QED 0.3
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nnn[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: UWNSOTJULHQSPQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 519.65, ALogP 3.81, HBA 9, HBD 1, PSA 103.09, QED 0.34
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cscn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: AEKVLGLTXHMUPW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 534.73, ALogP 5.76, HBA 8, HBD 0, PSA 61.52, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CCC(=O)O)c2)C(=O)N(C2CCCCC2)c2ccccc21
InChIKey: DCDJQVPDQHYOFS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 562.67, ALogP 5.46, HBA 5, HBD 2, PSA 127.33, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccccc1
InChIKey: DJXZJUCLYUCBCO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.44, ALogP 4.81, HBA 4, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc(-c2ccccc2)c[nH]1
InChIKey: LKMAEHUMCHTBER-XCZPVHLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 6.74 nM (pChEMBL 8.170000076293945)
Descriptors: MW 523.64, ALogP 3.54, HBA 5, HBD 4, PSA 124.34, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC1Cc2ccccc2C1
InChIKey: DDWRUPXWANOFLU-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 497.64, ALogP 3.36, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): OCCC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: OVDJDGHFBGJJHZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of histamine H3 receptor
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 360.54, ALogP 3.54, HBA 4, HBD 1, PSA 35.94, QED 0.68
Compound (SMILES): OCC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: CEVWULHGGQMGPD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of histamine H3 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 346.52, ALogP 3.15, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc2ncsc2c1)N1CCCCC1
InChIKey: ZGAGLSGORDVHHW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8S from human CCK2R
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 480.41, ALogP 4.49, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccnc3)cc1)CC2
InChIKey: MDBYETDBYDWXIF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 417.51, ALogP 3.95, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncn(C)n4)c4ccccc43)CC2)C(C)C)c1
InChIKey: SAWIZGOJYKFKJJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 532.69, ALogP 4.43, HBA 9, HBD 0, PSA 79.34, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc1)CC2
InChIKey: OPEFHOQGDRRMFK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 461.52, ALogP 4.47, HBA 6, HBD 1, PSA 93.94, QED 0.39
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncnn4C)c4ccccc43)CC2)C(C)C)c1
InChIKey: WFUHWZTWUBWDFA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 532.69, ALogP 4.43, HBA 9, HBD 0, PSA 79.34, QED 0.3
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncn[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: QMBXCQBKMMLGAG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 518.66, ALogP 4.42, HBA 8, HBD 1, PSA 90.2, QED 0.33
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: OUDYUUVZVNMOPP-SANMLTNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 508.66, ALogP 4, HBA 7, HBD 1, PSA 77.73, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1
InChIKey: XKHZNFMECUKLTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.45, ALogP 5.24, HBA 4, HBD 1, PSA 78.67, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1cc2ccccc2[nH]1
InChIKey: WOVWFYGUXKNNEL-XCZPVHLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 496.61, ALogP 3.63, HBA 4, HBD 4, PSA 111.45, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2s1
InChIKey: AWMRTINMSUQIBM-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 514.65, ALogP 3.76, HBA 6, HBD 3, PSA 108.55, QED 0.36
Compound (SMILES): OCCN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SPYQWYTVWZBEHS-FSDSQADBSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat isomaltase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc4ccccc4cn3)cc1)CC2
InChIKey: RJSOUZKIJXBVSO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): Cc1nc2cccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)c2s1
InChIKey: BFDMAOIEXOWNGA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8S from human CCK2R
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.44, ALogP 4.79, HBA 5, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4noc(C)n4)c4ccccc43)CC2)C(C)C)c1
InChIKey: HQAKSYIZXFEUKC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 533.67, ALogP 4.99, HBA 9, HBD 0, PSA 87.55, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1
InChIKey: KLCCTLLKMMFGQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.45, ALogP 4.94, HBA 5, HBD 1, PSA 87.9, QED 0.51
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)n1
InChIKey: PKPBGJLBUYCAGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 386.41, ALogP 4.15, HBA 6, HBD 1, PSA 97.13, QED 0.71
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12
InChIKey: FTVHWJZIFKOGPZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.3, ALogP 1.64, HBA 5, HBD 1, PSA 62.91, QED 0.84
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CCc1ccccc1
InChIKey: ZENAMHIXXPKHSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 462.34, ALogP 5.46, HBA 4, HBD 0, PSA 48.3, QED 0.37
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CCCc1ccccc1
InChIKey: DOQRPWCYSAVGDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 476.37, ALogP 5.85, HBA 4, HBD 0, PSA 48.3, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2o1
InChIKey: JBEVAWMNEBELDV-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 498.58, ALogP 3.29, HBA 6, HBD 3, PSA 121.69, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccccc1
InChIKey: AMNOMUYOEKCNPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 448.32, ALogP 5.27, HBA 4, HBD 0, PSA 48.3, QED 0.4
Compound (SMILES): OCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: AGFACLQFIYFFOI-DBRKOABJSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of amylo-1,6-glucosidase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIKey: ITAZALHTZBIKDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49185
Assay: Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced cJun phosphorylation after 30 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 445.9, ALogP 5.66, HBA 4, HBD 1, PSA 76.37, QED 0.39
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ncsc12)N1CCCCC1
InChIKey: IMIGPGVGTAZVMH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8S from human CCK2R
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.41, ALogP 4.49, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2scnc12)N1CCCCC1
InChIKey: IYABHUIHDMKBJV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8S from human CCK2R
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.41, ALogP 4.49, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nc(C)no4)c4ccccc43)CC2)C(C)C)c1
InChIKey: SPFGSPXBZOGHKQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 533.67, ALogP 4.99, HBA 9, HBD 0, PSA 87.55, QED 0.28
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CC1CCCCC1
InChIKey: APSWQJGGHYCBBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 454.36, ALogP 5.8, HBA 4, HBD 0, PSA 48.3, QED 0.47
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: QMUIAECUXMHILL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.38, ALogP 2.12, HBA 6, HBD 3, PSA 133.24, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4n3)cc1)CC2
InChIKey: OWDKQYZKJSCJLQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 468.56, ALogP 4.5, HBA 6, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)cc1)CC2
InChIKey: YKXTXQJFMGBJLD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 549.67, ALogP 6.12, HBA 5, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nnc(C)[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: JZFQYKMYELWMMU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.69, ALogP 4.73, HBA 8, HBD 1, PSA 90.2, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccc2c(c1)OCO2
InChIKey: SYSUVQKHSMDCHY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.45, ALogP 4.54, HBA 6, HBD 1, PSA 97.13, QED 0.68
Compound (SMILES): O=C(O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CC1CCCCC1
InChIKey: RNYKZORPQQHVQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 440.34, ALogP 5.71, HBA 3, HBD 1, PSA 59.3, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4ccccc4c3)cc1)CC2
InChIKey: SNASXRQDKMDEGV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.58, ALogP 5.71, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)=O)cc(OC)c1
InChIKey: BMQFLKKGNQVSNN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc in COS7 cells by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.48, ALogP 2.05, HBA 9, HBD 4, PSA 141.82, QED 0.44
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cn4cncn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: FSLVJDKIQJTQTF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 518.66, ALogP 4.35, HBA 9, HBD 0, PSA 79.34, QED 0.31
Compound (SMILES): O=c1c2ccc(Br)cc2c(-c2ccccc2)c(CO)n1CC1CCCCC1
InChIKey: IEFDZKYOMOFCSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.35, ALogP 5.5, HBA 3, HBD 1, PSA 42.23, QED 0.6
Compound (SMILES): Cn1nc2ccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)cc2n1
InChIKey: CIPHVIYVJYLWGG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8S from human CCK2R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 478.37, ALogP 3.16, HBA 6, HBD 1, PSA 97.19, QED 0.62
Compound (SMILES): Cn1nnc2c(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)cccc21
InChIKey: KYYQXPIZCPZMPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8S from human CCK2R
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.37, ALogP 3.16, HBA 6, HBD 1, PSA 97.19, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4ccccc34)cc1)CC2
InChIKey: IEXXWWLIVDRJDC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 466.58, ALogP 5.71, HBA 4, HBD 1, PSA 50.8, QED 0.38