lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CC(F)(F)F
InChIKey: BEJDIUNIXMJSJK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 625.67, ALogP 4.53, HBA 9, HBD 1, PSA 123.19, QED 0.31
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CCC(C)C
InChIKey: WTFQTDJXZDGOHR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 613.78, ALogP 5.01, HBA 9, HBD 1, PSA 123.19, QED 0.27
Compound (SMILES): CCCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: NNLTVKMGUPESIA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 599.75, ALogP 4.76, HBA 9, HBD 1, PSA 123.19, QED 0.28
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCC(=N)N
InChIKey: VSWZGAGDFYIAFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 521.62, ALogP 3.87, HBA 8, HBD 3, PSA 138.92, QED 0.21
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1
InChIKey: OYRLHMGUQQVGPI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 598.73, ALogP 2.89, HBA 10, HBD 1, PSA 126.43, QED 0.39
Compound (SMILES): CCNC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIKey: WZYYTGUWVMSYDY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 323.4, ALogP 3.75, HBA 3, HBD 2, PSA 67.16, QED 0.68
Compound (SMILES): Cc1cccc(CSc2nc(N)cc(Cl)n2)c1
InChIKey: MCZLKCYGCXKUNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (P236L)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 265.77, ALogP 3.31, HBA 4, HBD 1, PSA 51.8, QED 0.53
Compound (SMILES): CCCCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: ZFYWVXBCKVCYOL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.54, ALogP 1.17, HBA 6, HBD 3, PSA 128.28, QED 0.3
Compound (SMILES): CC(C)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)cc1
InChIKey: QILDUUBHILTMNL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.56, ALogP 3.46, HBA 4, HBD 3, PSA 98.74, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: SAFXEERTSJJDDN-PFLJHXFXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 2)
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 2447.94
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OCCOC
InChIKey: VUPVZTSBVJMKOY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 537.66, ALogP 4.33, HBA 8, HBD 1, PSA 98.28, QED 0.38
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCOCC1
InChIKey: KBLUSSDJBNCULP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 550.66, ALogP 3.49, HBA 9, HBD 1, PSA 101.52, QED 0.43
Compound (SMILES): O=C(NCCCc1cccc2nc(-c3ccccc3)oc12)C1CC1
InChIKey: GGRQKUVHZDSCCS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 320.39, ALogP 3.95, HBA 3, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(N)=O)CC2C(=O)NO)cc1
InChIKey: KEWGKOQZKWDXBX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.38, ALogP -1.05, HBA 6, HBD 3, PSA 142.27, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1
InChIKey: KXZZWRQJKQVMKR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 495.56, ALogP 2.38, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2C(=O)NO)cc1
InChIKey: WQCOVODIHQDZNG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 500.53, ALogP 1.68, HBA 8, HBD 2, PSA 142.28, QED 0.38
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QUKRFPQSAGJATM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 403.31, ALogP 3.51, HBA 3, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): CCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIKey: QMHSEIOSCQWTPQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 505.44, ALogP 2.26, HBA 5, HBD 2, PSA 110.26, QED 0.32
Compound (SMILES): Oc1nccc2ccccc12
InChIKey: VDBNYAPERZTOOF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): Oc1nc(-c2ccccc2)nc2c(O)cccc12
InChIKey: JRDFYUFZPYBDNH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): CCCCCCNc1cc(O)nc(O)n1
InChIKey: SDXQSUJXSHUIBQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cells assessed as beta-arrestin 2 recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 211.26, ALogP 1.88, HBA 5, HBD 3, PSA 78.27, QED 0.63
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(F)c1
InChIKey: WSYSXRRMUFZVGL-MWLMUJSGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.48, ALogP 3.69, HBA 7, HBD 4, PSA 112.35, QED 0.21
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: DDJMGEREPLKKJS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 455.48, ALogP 3.36, HBA 4, HBD 3, PSA 98.74, QED 0.59
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Br)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: BJIUFUQTJYXZAR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 466.38, ALogP 3.1, HBA 4, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1Cl
InChIKey: UDCLQTAISUBDFD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.31, ALogP 3.51, HBA 3, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): CCc1nc(CCCCCCC(=O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: HYXAKSPXUBIKLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 369.9, ALogP 5.32, HBA 4, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1ccccc1
InChIKey: JZBNONDMUCTZLW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 334.42, ALogP 2.2, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): Cc1nc(CCCCCCC(O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: GLBSNDUVYMWILA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 357.89, ALogP 4.92, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: FKPMZNSEGYFIDN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 283.24, ALogP 2.62, HBA 6, HBD 2, PSA 109.38, QED 0.55
Compound (SMILES): CCCc1nc2cccc(CCCNC(=O)NCC)c2o1
InChIKey: ZRORBDDBGXNEEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 289.38, ALogP 3.03, HBA 3, HBD 2, PSA 67.16, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1
InChIKey: KBQDKMLIIJGYBN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 401.51, ALogP 2.65, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1Cl)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: SFBNPUBVYYYUEY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.37, ALogP 3.64, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): O=C(NC1CCCCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIKey: ZTEALGGSHRFOOF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 491.33, ALogP 3.79, HBA 7, HBD 3, PSA 126.31, QED 0.5
Compound (SMILES): N#Cc1cccc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1
InChIKey: GVVCYJKIADWTDO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 412.49, ALogP 2.21, HBA 5, HBD 3, PSA 122.53, QED 0.63
Compound (SMILES): CCCCCC#Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: QXJZZVMFLAPZTA-GUDVDZBRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 2 enriched mouse spleen preparation.
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 356.51, ALogP 4.99, HBA 3, HBD 2, PSA 49.69, QED 0.59
Compound (SMILES): O=C(CCCCCCc1ncc2ccc(Cl)nn12)c1ccccc1
InChIKey: FGXZTMAMZBMESH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.84, ALogP 4.76, HBA 4, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(C(C)C)oc12
InChIKey: HBUJVGICGNIWSD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 288.39, ALogP 3.8, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCC(=O)NCCCc1cccc2nc(C(C)C)oc12
InChIKey: VIFPZQKUYQZICI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 274.36, ALogP 3.41, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CC(=O)NCCCc1cccc2nc(C(C)C)oc12
InChIKey: SPRQEEHLUVNKPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 260.34, ALogP 3.02, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIKey: BRPKVWBIDATEPI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 636.16, ALogP 8.23, HBA 3, HBD 3, PSA 64.6, QED 0.16
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCN1CCOCC1
InChIKey: SMTGPWYIMAZLPQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 594.71, ALogP 3.51, HBA 10, HBD 1, PSA 110.75, QED 0.31
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1
InChIKey: RIHZXPOECAUMHC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.53, ALogP 2.95, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): CCc1cccc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1
InChIKey: SQXFHXNTBVZDLU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 415.53, ALogP 2.9, HBA 4, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): Cc1nc(CCCCCCCC(=O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: LUZTZWZALDFPQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.9, ALogP 5.46, HBA 4, HBD 0, PSA 47.26, QED 0.37
Compound (SMILES): Cc1nc(CCCCCOCc2ccccc2)n2nc(Cl)ccc12
InChIKey: DOKROGQKYMZEBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 343.86, ALogP 4.62, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(N)cc3)nc12
InChIKey: RFMIZKCQNUDSTO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(O)c3cccc(OC)c3n2)cc1
InChIKey: QUWZBGKVPVWAEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(O)c3cccc(C)c3n2)cc1
InChIKey: HTLUBFSSIMOABR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: IBKVKGUXDNYYIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 355.87, ALogP 5.07, HBA 4, HBD 0, PSA 47.26, QED 0.42
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2ncccc12
InChIKey: UYVZAULSXBXGKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 321.42, ALogP 4.41, HBA 4, HBD 0, PSA 47.26, QED 0.46
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: PFWLEODBNCMHGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 320.27, ALogP 4.03, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc2ccccc12
InChIKey: NZUWGBRHIBWJBZ-GUKAZZPRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.55, ALogP 4.7, HBA 7, HBD 4, PSA 112.35, QED 0.14
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1ccc2ccccc2c1
InChIKey: VOWKYZCTICWKQD-GUKAZZPRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 469.55, ALogP 4.7, HBA 7, HBD 4, PSA 112.35, QED 0.14
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: VGQGKHAETPMUNJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434.63, ALogP 4.75, HBA 3, HBD 2, PSA 47.61, QED 0.63
Compound (SMILES): Nc1cc(Cl)nc(SCC2=CCCc3ccccc32)n1
InChIKey: SOEZDSNYOSVNHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (P236L)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.82, ALogP 3.83, HBA 4, HBD 1, PSA 51.8, QED 0.53
Compound (SMILES): CCCCC/C=C\c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: NJIKRWBGUIYKJM-FORFBYLSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 2 enriched mouse spleen preparation.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 358.52, ALogP 5.65, HBA 3, HBD 2, PSA 49.69, QED 0.65
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCN1CCOCC1
InChIKey: MWBRXJIAAQIWRN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 561.64, ALogP 2.59, HBA 10, HBD 1, PSA 125.31, QED 0.37
Compound (SMILES): CCCc1nc2cccc(CCCNC(=O)C3CC3)c2o1
InChIKey: HKXYFPAPBQCFGI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 286.38, ALogP 3.24, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCCc1nc2cccc(CCCNC(=O)C(C)C)c2o1
InChIKey: BEQGDFNQWJVWGJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 288.39, ALogP 3.49, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: IZVDXKIUMGJIMC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 495.58, ALogP 3.8, HBA 8, HBD 1, PSA 98.28, QED 0.45
Compound (SMILES): Nc1cc(C(F)(F)F)nc(SCc2ccc3ccccc3c2)n1
InChIKey: OHJJJXKRCBKRQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (P236L)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 335.35, ALogP 4.52, HBA 4, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): COCCOc1ccc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2c1
InChIKey: IDJDSLNTPQPCHI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 432.48, ALogP 2.88, HBA 7, HBD 1, PSA 103.61, QED 0.6
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC
InChIKey: AJYMYKJMGGNMHX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.51, ALogP 2.89, HBA 8, HBD 1, PSA 112.84, QED 0.53
Compound (SMILES): COCCOc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIKey: QMHCAQOWKYLXNZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 499.57, ALogP 4.8, HBA 7, HBD 1, PSA 89.05, QED 0.35
Compound (SMILES): C1=C(c2ccco2)C2CCN1CC2
InChIKey: HNQCDUJRXDPLHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 175.23, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): N#CN/C(=N\c1ccc2c(c1)CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc2cc(CCNC[C@H](O)c3cccnc3)ccc2c1
InChIKey: OTMMZIIJTQUBGL-BHVANESWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 734.81, ALogP 7.99, HBA 9, HBD 4, PSA 130.72, QED 0.03
Compound (SMILES): N#CN/C(=N\c1cccc2c1CCN2c1nc(-c2ccc(OC(F)(F)F)cc2)cs1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DGNXRGYPMUMLEU-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 684.75, ALogP 6.83, HBA 9, HBD 4, PSA 130.72, QED 0.04
Compound (SMILES): CCCCCCCCc1csc(N2CCc3c(N/C(=N/c4ccc(CCNC[C@H](O)c5cccnc5)cc4)NC#N)cccc32)n1
InChIKey: BJCLVBBSAUATBV-UMSFTDKQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 636.87, ALogP 7.17, HBA 8, HBD 4, PSA 121.49, QED 0.03
Compound (SMILES): COc1cccc(CSc2nc(N)cc(Cl)n2)c1
InChIKey: UNDHAVDDZLESST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (P236L)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 281.77, ALogP 3.01, HBA 5, HBD 1, PSA 61.03, QED 0.53
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCCC1
InChIKey: KQTUYIZQBZEKGQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to thyroid receptor alpha
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.3, ALogP 3.35, HBA 7, HBD 2, PSA 117.52, QED 0.6
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: OBVHQMJHGUUIPF-GQBVICOWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 488.38, ALogP 4.85, HBA 7, HBD 4, PSA 112.35, QED 0.17
Compound (SMILES): Nc1cc(Cl)nc(SC/C=C/c2ccccc2)n1
InChIKey: YGSYQZYLTRZBAS-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (P236L)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 277.78, ALogP 3.52, HBA 4, HBD 1, PSA 51.8, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)NCC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)cc1
InChIKey: NTCHDYONCQSCJY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 598.19, ALogP 7.22, HBA 4, HBD 3, PSA 73.83, QED 0.17
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(CCC)oc12
InChIKey: VPZVUJCVJIKGNX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 288.39, ALogP 3.63, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CCCc1nc2cccc(CCCNC(=O)CC)c2o1
InChIKey: BMCYPJHTYPAAIJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 274.36, ALogP 3.24, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(C)oc12
InChIKey: QEIZVISQSVFFDI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 260.34, ALogP 2.99, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): Cc1nc(CCCCCC(=O)Cc2ccccc2)n2nc(Cl)ccc12
InChIKey: YHOPWILJLKVXHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.87, ALogP 4.61, HBA 4, HBD 0, PSA 47.26, QED 0.55
Compound (SMILES): CC(=O)NCCCc1cccc2nc(C)oc12
InChIKey: PDHPZRGIYCYPJD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 232.28, ALogP 2.2, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CC(=O)NCCCc1cccc2ncoc12
InChIKey: UVCQHPPYUDDOEQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 218.26, ALogP 1.9, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(I)c1
InChIKey: ZVYKQWOSRCTQLC-MWLMUJSGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 545.38, ALogP 4.15, HBA 7, HBD 4, PSA 112.35, QED 0.12
Compound (SMILES): N#CC(CCCN1CCC(Cc2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: SMPJXLOBQLJHRN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 408.59, ALogP 6.23, HBA 2, HBD 0, PSA 27.03, QED 0.44
Compound (SMILES): NC(=O)c1cccc(N/C(=C/[N+](=O)[O-])Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIKey: VLIKKEJJMRACNH-MWLMUJSGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.51, ALogP 2.65, HBA 8, HBD 5, PSA 155.44, QED 0.16
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIKey: OWFHOMPMUMRMKV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.42, ALogP 4.68, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCSCC1
InChIKey: JPUPKPIMQADTRZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.66, ALogP 3.29, HBA 9, HBD 1, PSA 106.85, QED 0.49
Compound (SMILES): COc1cccc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1
InChIKey: RGANIPXSJARHRV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 417.51, ALogP 2.35, HBA 5, HBD 3, PSA 107.97, QED 0.6
Compound (SMILES): CCC1(CC)CCC(NC(=O)C(CCC(=O)O)NC(=O)c2cccc(Cl)c2)CC1
InChIKey: AFCWKTHKVQUQFI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 422.95, ALogP 4.17, HBA 3, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC1(C)CCC(NC(=O)C(CCC(=O)O)NC(=O)c2cccc(Cl)c2)CC1
InChIKey: DZPZELCMOBVEOB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 394.9, ALogP 3.39, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NC1CCCCCCCCC1
InChIKey: JMMHBHKGGRZWAT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.95, ALogP 4.31, HBA 3, HBD 3, PSA 95.5, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCNCC2C(=O)NO)cc1
InChIKey: NDGWYSJFTMSGNY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 315.35, ALogP -0.84, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C)CC2C(=O)NO)cc1
InChIKey: GTRBSPVJGOLISO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 329.38, ALogP -0.49, HBA 6, HBD 2, PSA 99.18, QED 0.57
Compound (SMILES): CCC(=O)NCCCc1cccc2ncoc12
InChIKey: KCCKMLVZBSMOBW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 232.28, ALogP 2.29, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCC4)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: LLJGHOITDXIDEQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 499.33, ALogP 2.56, HBA 8, HBD 3, PSA 143.38, QED 0.47
Compound (SMILES): CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21
InChIKey: INGXCNVWWKKWOO-LJQANCHMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin V2 receptor was determined in Brattleboro rats
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.01, ALogP 5.38, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: NDHCIVDQMADVBJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 432.48, ALogP 2.25, HBA 6, HBD 3, PSA 141.88, QED 0.42
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1
InChIKey: LJEDLWDKKPCLSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 565.66, ALogP 1.97, HBA 10, HBD 1, PSA 140.99, QED 0.45
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3ccnn3)ccc12
InChIKey: WQYZLVLXRMCDBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 388.48, ALogP 3.99, HBA 7, HBD 0, PSA 77.97, QED 0.32
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cncn3)ccc12
InChIKey: QMYIPNLWNUVDLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 388.48, ALogP 3.99, HBA 7, HBD 0, PSA 77.97, QED 0.32
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cccn3)ccc12
InChIKey: CVWJETXAKUXGNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.49, ALogP 4.6, HBA 6, HBD 0, PSA 65.08, QED 0.31
Compound (SMILES): CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: STLYVHJSLUNUAD-GUDVDZBRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 2 enriched mouse spleen preparation.
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 360.54, ALogP 5.57, HBA 3, HBD 2, PSA 49.69, QED 0.63
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NC1CCCCCCC1
InChIKey: QHKWOTFRZJWVNH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.9, ALogP 3.53, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NC1CCCCCC1
InChIKey: HKEMPECXDJVBST-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 380.87, ALogP 3.14, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CCCCC(CC)CNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: ACLQSJUIELMEPI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 396.92, ALogP 3.64, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): CCC(CC)(CC)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: BKLLKPJWIZCXKY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.94, ALogP 4.03, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1ccnn1
InChIKey: LOTPDBQLRIRHPY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 499.54, ALogP 2.53, HBA 10, HBD 1, PSA 134.32, QED 0.41
Compound (SMILES): CCCCCCN1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: YWZUYEWFBPKKSJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 399.51, ALogP 1.46, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: FSZXSLLSWUIASA-MOHRDBLISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y2 receptor on SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4267.74
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: PRIYYGPQKYVTFA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.39, ALogP 3.34, HBA 8, HBD 3, PSA 143.38, QED 0.45
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: DNSUFPJFKSCBRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.5, ALogP 4.57, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)C1CC2CCCCC2CN1
InChIKey: WAFAESIQVGUZCU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.91, ALogP 3.04, HBA 4, HBD 3, PSA 95.5, QED 0.65