lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(SCCOCCn3c(C)nc4ccccc43)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: WXBORRYYXDPRTL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 514.65, ALogP 6.23, HBA 7, HBD 1, PSA 74.19, QED 0.17
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: NHJSWORVNIOXIT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 396.45, ALogP 3.21, HBA 7, HBD 3, PSA 124.28, QED 0.62
Compound (SMILES): CC(=O)NCC1O[C@@H](Oc2ccccc2)[C@@H](O)C(O)[C@@H]1O
InChIKey: CANLSXYVMPZTCH-LNNYQDNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against HIV-1 protease
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.31, ALogP -0.99, HBA 6, HBD 4, PSA 108.25, QED 0.57
Compound (SMILES): CN(C)c1cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)cc(N(C)C)c1
InChIKey: VUMSJQHDUMFUHU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.54, ALogP 3.33, HBA 7, HBD 3, PSA 112.3, QED 0.59
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(N(CC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21
InChIKey: ZHXGXULYUZVCBR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.61, ALogP 3.3, HBA 8, HBD 4, PSA 167.29, QED 0.16
Compound (SMILES): Cn1c(COc2ccc(C(=N)N)cc2)nc2cc(N(CC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21
InChIKey: FTLMXSZSTUXBFX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 544.59, ALogP 3.26, HBA 8, HBD 3, PSA 164.49, QED 0.19
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCCCC1
InChIKey: DKKJQTGVQFSWFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 327.81, ALogP 2.97, HBA 5, HBD 2, PSA 76.82, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)OCCN1C[C@H](C)C[C@H](C)C1
InChIKey: RVGPRHJHRQVLFZ-OKILXGFUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 306.41, ALogP 3.22, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): N=C(N)Nc1cccc(CC(N)C(=O)O)c1
InChIKey: ZIHWPYSIZIGNDJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory constant for the inhibition of human Inducible nitric oxide synthase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 222.25, ALogP -0.05, HBA 3, HBD 5, PSA 125.22, QED 0.36
Compound (SMILES): CSCC[C@H](/N=C(\S)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: FQWLXKORHCUAJF-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 514.74, ALogP 1.65, HBA 7, HBD 6, PSA 133.88, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1F
InChIKey: HFEKDTCAMMOLQP-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.17, ALogP -1.57, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OCCN1CCCCC1
InChIKey: FOLXVTGCYNUNST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 282.77, ALogP 3.37, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Oc1cc(-c2cccc(Cl)c2)nc2cc3c(cc12)OCO3
InChIKey: QYBIINRTOPKRQH-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 299.71, ALogP 3.99, HBA 4, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): Cc1cnc2nc(-c3ccc4ccccc4c3)cc(O)c2c1
InChIKey: ZLYSKFYZBYRVSU-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 286.33, ALogP 4.46, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): Nc1cc(N2CCc3ccccc3C2)ccn1
InChIKey: SNEWDBZYBSANKX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 225.29, ALogP 2.23, HBA 3, HBD 1, PSA 42.15, QED 0.81
Compound (SMILES): CCOc1cc(OCC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ORGYAJJXKGASTK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 424.51, ALogP 3.99, HBA 7, HBD 3, PSA 124.28, QED 0.55
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cccnc12
InChIKey: PRXDGPJENDUSBX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.52, ALogP 4.68, HBA 7, HBD 1, PSA 96.37, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: QVGOLNUEBCOLGS-ZDZKPJIOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.7, ALogP 3.28, HBA 8, HBD 6, PSA 149.38, QED 0.23
Compound (SMILES): Cn1nc(Cl)c2cn3nc(NCCN4CCN(c5ccccc5)CC4)ccc3c2c1=O
InChIKey: NZTHPWQOSONJAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for binding affinity on [3H]8-OH-DPAT as specific ligand on 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 437.94, ALogP 2.47, HBA 8, HBD 1, PSA 70.7, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2nc(SCCCCCN(CCCCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(N(C)C)cc2)cc1
InChIKey: WYEXVGIUIJUQKT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 899.19, ALogP 12.97, HBA 7, HBD 3, PSA 96.18, QED 0.05
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCCCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: JCZPBLYHVSZUAG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 803.11, ALogP 11.46, HBA 7, HBD 3, PSA 108.16, QED 0.05
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCCCCSc3nc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)[nH]3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: UBNKIKDGZSUIJT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 863.16, ALogP 11.48, HBA 9, HBD 3, PSA 126.62, QED 0.04
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCc1ccccn1
InChIKey: VEDSDJDRXDDWRW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 597.74, ALogP 8.46, HBA 4, HBD 2, PSA 73.91, QED 0.11
Compound (SMILES): CSCC[C@H](NCc1cccc2c(NC[C@@H](N)CS)cccc12)C(=O)O
InChIKey: KNPCNXIVYPOVIW-KDOFPFPSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 393.58, ALogP 2.8, HBA 6, HBD 5, PSA 87.38, QED 0.38
Compound (SMILES): CSCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: XSKSGFPDLKJTHQ-VJANTYMQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 484.69, ALogP 0.91, HBA 7, HBD 6, PSA 133.55, QED 0.2
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ccc(OC)cc12
InChIKey: REVCPXQWCJXGLO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 465.56, ALogP 5.29, HBA 7, HBD 1, PSA 92.71, QED 0.32
Compound (SMILES): Cc1cc(N2CCc3ccccc3C2)cc(N)n1
InChIKey: KZFAWZANSXHSCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 239.32, ALogP 2.53, HBA 3, HBD 1, PSA 42.15, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YRATUKRSRQKZSM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.39, ALogP 5.23, HBA 5, HBD 3, PSA 105.82, QED 0.44
Compound (SMILES): CCc1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(OC)cccc2n1
InChIKey: AJCLPNCBWWPLCB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 437.51, ALogP 4.66, HBA 7, HBD 2, PSA 101.5, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: LOMJUIDZCZPNCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): S=C(NCc1cccc(I)c1)N1CCC(c2c[nH]cn2)CC1
InChIKey: UUZKSECOFPKBDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.33, ALogP 3.27, HBA 2, HBD 2, PSA 43.95, QED 0.58
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1C[C@H](C)C[C@H](C)C1
InChIKey: BUEFUOFMOXJXAR-TXEJJXNPSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 340.85, ALogP 3.07, HBA 5, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCNc2ccc3c4c(=O)n(C)nc(Cl)c4cn3n2)CC1
InChIKey: STIKULJYVCUQJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for binding affinity on [3H]8-OH-DPAT as specific ligand on 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 467.96, ALogP 2.48, HBA 9, HBD 1, PSA 79.93, QED 0.47
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(OC1CNCC1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: MKPSMRQVGPTYRL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Evaluated against recombinant human Protein kinase C gamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.47, ALogP 2.43, HBA 9, HBD 6, PSA 173.62, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: PAOOQRRWBZDBPN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.33, ALogP 5.04, HBA 4, HBD 1, PSA 68.06, QED 0.33
Compound (SMILES): CCCCCCCOc1cc(CCc2nc(C)c(CC)s2)nc(NCc2cc(Cl)cc(NC(=O)OC(C)C)c2)c1
InChIKey: DZGLKHQKBMXKSV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 587.23, ALogP 8.77, HBA 7, HBD 2, PSA 85.37, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KKRYDPVDJYCEER-ASDGIDEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 543.71, ALogP 3.57, HBA 7, HBD 5, PSA 129.15, QED 0.28
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cccc(OC)c12
InChIKey: NDEOQCCJODDXSF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 451.53, ALogP 4.9, HBA 7, HBD 1, PSA 92.71, QED 0.36
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FUQXMZQIUQTJPV-IAGOWNOFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 405.34, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccn1
InChIKey: QGGZHYYQCCIRAE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 499.68, ALogP 7.03, HBA 4, HBD 2, PSA 73.91, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)C2CCC(S)C2)cc1
InChIKey: JDPMCWHMTGTQGU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant matrix metalloprotease-13 (hMMP-13)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 272.39, ALogP 2.32, HBA 4, HBD 1, PSA 43.37, QED 0.86
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ccc(O)cc12
InChIKey: ZIICTVPXFRTRFH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 451.53, ALogP 4.99, HBA 7, HBD 2, PSA 103.71, QED 0.34
Compound (SMILES): CN(C)c1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: JBLZRKIIUFHPCO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.22, ALogP 3.37, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: IRWYTHSKXPTLDL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.18, ALogP 3.61, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCc3ccccn3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: OWWILZRRLBDHOC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 587.79, ALogP 7.08, HBA 6, HBD 2, PSA 92.37, QED 0.11
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)cc1
InChIKey: VYTBQANMHOWXBJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 596.56, ALogP 7.38, HBA 7, HBD 3, PSA 104.3, QED 0.18
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(=O)O
InChIKey: ZROKNFKQDJQQGV-FQMYWHBPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Tested for inhibition of [3H]LVP binding to vasopressin receptor in medullary membranes of pig kidney.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1057.22
Compound (SMILES): S=C(NCc1ccccc1Br)N1CCC(c2c[nH]cn2)CC1
InChIKey: STQROBXFIDUSOJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 379.33, ALogP 3.43, HBA 2, HBD 2, PSA 43.95, QED 0.8
Compound (SMILES): S=C(NCc1cccc(Br)c1)N1CCC(c2c[nH]cn2)CC1
InChIKey: WOWWHVKKLBEBTR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.33, ALogP 3.43, HBA 2, HBD 2, PSA 43.95, QED 0.8
Compound (SMILES): S=C(NCc1ccc(Br)cc1)N1CCC(c2c[nH]cn2)CC1
InChIKey: MGQUQHCFLUKBTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.33, ALogP 3.43, HBA 2, HBD 2, PSA 43.95, QED 0.8
Compound (SMILES): NC(=O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: GFOCXNQTHDSCRO-RBUKOAKNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.39, ALogP 4.13, HBA 4, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: NZHAVEPSCYGCPU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.37, ALogP 4.45, HBA 6, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): c1ccc(-c2nc(SCCCCCOCCc3ccccn3)[nH]c2-c2ccccc2)cc1
InChIKey: QIDFHLWDPQBJTA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 443.62, ALogP 6.66, HBA 4, HBD 1, PSA 50.8, QED 0.2
Compound (SMILES): CCC1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OC)C1
InChIKey: LDINQYNJLOATHW-CPNJWEJPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 445.52, ALogP 4.13, HBA 6, HBD 1, PSA 101.07, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(C(O)C(=O)O)cc2)NC(C)=O)cc1
InChIKey: CMFPFHZIDHTXKI-MMBKUXRPSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 529.55, ALogP 0.53, HBA 7, HBD 6, PSA 191.36, QED 0.2
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cccc(C(=O)O)c12
InChIKey: COFZLMJSQOLPFF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 465.52, ALogP 4.59, HBA 7, HBD 2, PSA 120.78, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCC(O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KKRYDPVDJYCEER-XMBLLSNASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 3.57, HBA 7, HBD 5, PSA 129.15, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KKRYDPVDJYCEER-FATVKVNYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 3.57, HBA 7, HBD 5, PSA 129.15, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KKRYDPVDJYCEER-XDZVQPMWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 3.57, HBA 7, HBD 5, PSA 129.15, QED 0.28
Compound (SMILES): Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIKey: DGTKDVQDJOYSOI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.5, ALogP 5.29, HBA 5, HBD 3, PSA 113.86, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)CCCS)cc1
InChIKey: JIFLEYNNNKKNOQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant matrix metalloprotease-13 (hMMP-13)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 246.35, ALogP 1.79, HBA 4, HBD 1, PSA 43.37, QED 0.81
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(N4CCOCC4)ccc3n2)c1
InChIKey: BSCMVEMZGHZNBZ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.39, ALogP 3.45, HBA 5, HBD 1, PSA 54.82, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCCC1
InChIKey: XGUOOLNVJFTMPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 313.79, ALogP 2.58, HBA 5, HBD 2, PSA 76.82, QED 0.82
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CNCC2Cc2ccc(O)cc2)cc1O
InChIKey: PEZLAFKDOMGSEL-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Evaluated against recombinant human Protein kinase C eta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.5, ALogP 2.51, HBA 10, HBD 5, PSA 162.62, QED 0.24
Compound (SMILES): COC(=O)c1ccc2c(c1)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
InChIKey: NMKUAEKKJQYLHK-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.44, ALogP 3.29, HBA 6, HBD 1, PSA 83.09, QED 0.78
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](COC(=O)c1ccc(F)cc1)C2
InChIKey: QGIJEMZRFXBPHX-QGZVFWFLSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.56, ALogP 5.1, HBA 7, HBD 0, PSA 71.06, QED 0.33
Compound (SMILES): N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: XXTWZTPVNIYSJZ-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory effect against bovine thrombin
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 521.64, ALogP 2.14, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): COC(=O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: HKQKWZAMVUVBGL-VQTJNVASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.4, ALogP 4.81, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): Cc1cc(OCCCN2CCCCC2)ccc1-c1cc2ccccn2c1
InChIKey: PMMBDDSXHUVMDX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.49, ALogP 5.17, HBA 3, HBD 0, PSA 16.88, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: UGAAYTDZDQQBFI-KYJUHHDHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 668.7, ALogP 2.81, HBA 7, HBD 6, PSA 200.23, QED 0.1
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)NC(=O)Cc2ccc3ccccc3c2)cc1
InChIKey: LWSAARNCDXYETE-KYJUHHDHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 668.7, ALogP 2.81, HBA 7, HBD 6, PSA 200.23, QED 0.1
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)NC(=O)CCc2ccccc2)cc1
InChIKey: SURNMPKVLYASHB-SVBPBHIXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 632.67, ALogP 2.04, HBA 7, HBD 6, PSA 200.23, QED 0.13
Compound (SMILES): CSCC[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C
InChIKey: FHFMIOIAZJSODA-VJANTYMQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 512.7, ALogP 0.78, HBA 7, HBD 5, PSA 141.83, QED 0.23
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CCOCC3)nc21
InChIKey: CSLJSOAIJCEXMF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 448.35, ALogP 3.44, HBA 7, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CBr
InChIKey: NDZUDMFINCSTRL-QCYOSJOCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Partial agonist(20%) effect against glucocorticoid induced transactivation of tyrosine aminotransferase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.36, ALogP 3.3, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: JFIXQOMKJZEWGH-CRAIPNDOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 281.36, ALogP 2.99, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CCc1sc(CCc2cc(OC)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: UQVMPYXBAWGXGN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 503.07, ALogP 6.43, HBA 7, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): CCOc1cc(CCc2nc(C)c(CC)s2)nc(NCc2cc(Cl)cc(NC(=O)OC(C)C)c2)c1
InChIKey: VQDPEMCLNKQMGN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 517.1, ALogP 6.82, HBA 7, HBD 2, PSA 85.37, QED 0.29
Compound (SMILES): CCc1nc(N(C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(OC)ccc2n1
InChIKey: YUSNPFVWWORWKL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451.53, ALogP 4.68, HBA 7, HBD 1, PSA 92.71, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccccc2)cc1)C1CCCC(S)C1
InChIKey: XOVSRAFNJNQNRK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant matrix metalloprotease-13 (hMMP-13)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.49, ALogP 4.49, HBA 4, HBD 1, PSA 43.37, QED 0.83
Compound (SMILES): CC(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)C
InChIKey: GGPQYYBWHUUZFL-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.65, ALogP 2.79, HBA 7, HBD 5, PSA 129.15, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)NC(CCc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LPPXRQSRGPFEKI-ZHOVUOCFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 557.73, ALogP 3.96, HBA 7, HBD 5, PSA 129.15, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(Sc2ccccc2)cc1)C1CCCC(S)C1
InChIKey: XUDODBAIOYVRJQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant matrix metalloprotease-13 (hMMP-13)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 364.56, ALogP 4.85, HBA 4, HBD 1, PSA 34.14, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCCCCC1
InChIKey: RUMRIVRDAKAKKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity (Ki+/-SEM) against 5-hydroxytryptamine 4 receptor from cheng Prusoff equation by using [3H]GR-113808 in rat striatum
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 341.84, ALogP 3.36, HBA 5, HBD 2, PSA 76.82, QED 0.8
Compound (SMILES): OCCNc1ccnc(N2CCc3ccccc3C2)c1
InChIKey: BWIGAKMTCNFCFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]pirenzepine from M1 receptor
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 269.35, ALogP 2.05, HBA 4, HBD 2, PSA 48.39, QED 0.89
Compound (SMILES): COc1ccc2c(c1)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
InChIKey: FEPNCXXZWLXIHV-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.43, ALogP 3.51, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCN(c4ccccc4)CC3)ccc12
InChIKey: ZYBLSQVXWVJACW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta
Measurement: Kd = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 378.47, ALogP 3.69, HBA 5, HBD 0, PSA 45.92, QED 0.48
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc12
InChIKey: YJWDNOICKTZNCG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta
Measurement: Kd = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.46, ALogP 3.09, HBA 6, HBD 0, PSA 58.81, QED 0.48
Compound (SMILES): C#CCN[C@@H]1CCc2ccccc21
InChIKey: RUOKEQAAGRXIBM-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells assessed as kynuramine hydrobromide oxidation after 20 mins by spectrophotometric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 171.24, ALogP 1.9, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN3CCN(c4ncccn4)CC3)ccc12
InChIKey: FUEJWMOQCYOKMY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta
Measurement: Kd = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 380.45, ALogP 2.48, HBA 7, HBD 0, PSA 71.7, QED 0.48
Compound (SMILES): CCCN1Cc2ccccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: VNVHTKVGILYCGH-YLJYHZDGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 309.41, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)OCCN1CCCCC1
InChIKey: JNKKDXWOIGMRJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 278.35, ALogP 2.73, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1)OCCN1CCCCC1
InChIKey: WSYSHLQCHIOWNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 248.33, ALogP 2.72, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COc1ccccc1Nc1c2ccccc2nc2ccccc12
InChIKey: BTEWJCAHJQYSKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.36, ALogP 5.14, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RCPUBYXKXCXVPB-QPTNECHASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 542.56, ALogP 6.24, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): CCc1sc(CCc2cc(OC3CCOCC3)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: FOFPUTCEGYWXSQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 573.16, ALogP 6.97, HBA 8, HBD 2, PSA 94.6, QED 0.26
Compound (SMILES): O=S(=O)(CCCS)c1ccc(Oc2ccccc2)cc1
InChIKey: CTVWOVYWOFCAMW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant matrix metalloprotease-13 (hMMP-13)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 308.42, ALogP 3.57, HBA 4, HBD 1, PSA 43.37, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1Cl)OCCN1CCCCC1
InChIKey: OUHJQURVTSMAKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 282.77, ALogP 3.37, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Nc1cccc(-c2cc(O)c3cc4c(cc3n2)OCO4)c1
InChIKey: UOUWLYLXVPBLPW-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 280.28, ALogP 2.92, HBA 5, HBD 2, PSA 77.6, QED 0.67
Compound (SMILES): O=C(Oc1cccc(-c2cc(O)c3cc4c(cc3n2)OCO4)c1)c1ccccc1
InChIKey: LIXXNWFKABMGBZ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.38, ALogP 4.56, HBA 6, HBD 1, PSA 77.88, QED 0.41
Compound (SMILES): c1ccc2c(c1)CCN(c1ccncc1)C2
InChIKey: CIOBWNSCGKJAQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 210.28, ALogP 2.64, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: PQCDARQYKPNDHN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.41, ALogP 4.8, HBA 7, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)SC(C)(C)C
InChIKey: BPEXGZSFDTVMDJ-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 559.77, ALogP 4.29, HBA 7, HBD 5, PSA 119.92, QED 0.26
Compound (SMILES): CCN(CC)CCOc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: TXIHQMLNWLFVHM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 512.44, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HSKDHWLZKVSENR-KHUIQGCPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 571.63, ALogP 1.65, HBA 7, HBD 6, PSA 191.36, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(C)C)[C@@H](O)CC(=O)O
InChIKey: SGBATOYVQGIVGJ-VFGRQLJQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 673.85, ALogP -0.2, HBA 9, HBD 9, PSA 243.49, QED 0.08
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S+]([O-])c1ccc2ccccc2c1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: IFTQDGRYVXWWMV-YEAPKVKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 714.93, ALogP 2.88, HBA 8, HBD 4, PSA 181.96, QED 0.1
Compound (SMILES): CCc1sc(CCc2cc(OC3CCC3)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: NDNGGBBKCQHYHL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.13, ALogP 7.35, HBA 7, HBD 2, PSA 85.37, QED 0.26
Compound (SMILES): COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: QQQZGKVRDOCMAW-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 300.36, ALogP 5.14, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1ncn2Cc1ccccc1
InChIKey: RTERDKPQIOSXPN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 501.6, ALogP 5.14, HBA 8, HBD 1, PSA 101.3, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MOBNUDWVPFXVGI-ZJZGAYNASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 585.65, ALogP 2.04, HBA 7, HBD 6, PSA 191.36, QED 0.18
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
InChIKey: UCDZIDGCTSCJGC-JYMVAVOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 664.8, ALogP -1.36, HBA 10, HBD 8, PSA 238.28, QED 0.08
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)c1
InChIKey: ZVHOLIZEVQEFBP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 343.86, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: NZCZNMGSFLEVRM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 329.83, ALogP 2.85, HBA 3, HBD 1, PSA 35.58, QED 0.94