lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3c(C)cc(C)cc3C)n(CCC)nc12
InChIKey: LZIOYNIGMMXORJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.58, ALogP 5.76, HBA 5, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): CN(C)c1ccc(-c2cc(C3CCCCC3)c3c(N)ncnc3n2)cc1
InChIKey: FREATKYCQZWUMJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.47, ALogP 4.39, HBA 5, HBD 1, PSA 67.93, QED 0.76
Compound (SMILES): COc1cc(C(=O)Nc2cccnc2)cc(OC)c1OC
InChIKey: PGTYKYABUDWSST-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.3, ALogP 2.36, HBA 5, HBD 1, PSA 69.68, QED 0.91
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CC(=O)NCc3cccc4ccccc34)C(=O)C2NC(=O)c2cc3cc(OP(=O)(O)OCc4ccccc4)ccc3[nH]2)cc1
InChIKey: JUMCEANFVBLYLD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 826.87, ALogP 8.32, HBA 8, HBD 4, PSA 159.29, QED 0.08
Compound (SMILES): CC(C)=CCN1[C@H](C)Cn2c(O)nc3cc(Cl)cc(c32)[C@@H]1C
InChIKey: DDIGVGXTINKZHL-NEPJUHHUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.84, ALogP 4.13, HBA 4, HBD 1, PSA 41.29, QED 0.85
Compound (SMILES): CC(C)=CCN1[C@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@@H]1C
InChIKey: YTUOQDQWCBEQIZ-OLZOCXBDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 301.46, ALogP 4.43, HBA 3, HBD 1, PSA 23.96, QED 0.66
Compound (SMILES): NCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: USPZUAUJSPXMKM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 450.59, ALogP 2.84, HBA 6, HBD 2, PSA 94.8, QED 0.57
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: XRFUNDKCONIYGQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 575.73, ALogP 4.29, HBA 7, HBD 0, PSA 79.39, QED 0.43
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccccc3)n2CCCl)n(C)c1=O
InChIKey: FVAZHKWDYPFKQL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.8, ALogP 1.99, HBA 6, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: DKISSNPEWQAXRA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 296.33, ALogP 1.29, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCCc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: OQPVMZLXRVLYHM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 284.32, ALogP 1.06, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: FVUNKKIGHICYFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 270.29, ALogP 0.67, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-AJFIACAWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-YTJDYPNHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-DRGNSTFBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MSUGUYPTEWUYIP-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 360.41, ALogP 0.85, HBA 4, HBD 5, PSA 137.31, QED 0.27
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VFEZBZKVMQPXIZ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.28
Compound (SMILES): CN(C)CCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: DHNZIRZJMVSKFK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 283.42, ALogP 3.48, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): c1ccc2c(NCCCN3CCCC3)c3c(nc2c1)CCCCC3
InChIKey: AVBATPOOKQCBKS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CNc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: KQCWVBXUSMSKGJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.2, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): COc1cc2cc(-c3ccc(O)nc3)cnc2cc1OC
InChIKey: RWZAFECYIQQVPG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.015-0.03
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): COc1cc2cc(-c3ccc(C(=O)O)cc3)cnc2cc1OC
InChIKey: YEEIRSIWKQULLK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.7-5
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.32, ALogP 3.62, HBA 4, HBD 1, PSA 68.65, QED 0.8
Compound (SMILES): CCCCCCOc1c(OC)cc(C(=O)OCCCCN(C)C)cc1OC
InChIKey: OZBASAFJHGEYEN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.51, ALogP 4.16, HBA 6, HBD 0, PSA 57.23, QED 0.36
Compound (SMILES): Nc1ccc(-c2cnc3c(N)ncnc3n2)cc1
InChIKey: XGVYQAIDFIWYIV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 238.25, ALogP 1.25, HBA 6, HBD 2, PSA 103.6, QED 0.62
Compound (SMILES): Oc1ccc(-c2cccc(-c3ccc(O)cc3)n2)cc1
InChIKey: OFPOICCBUABQMM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.3, ALogP 3.83, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(C)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: KBKWBAQGXNNSST-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.43, ALogP 2.33, HBA 6, HBD 2, PSA 101.78, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2cnc3c(N)ncnc3n2)cc1
InChIKey: BBMVWQGQKWFSQH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.31, ALogP 1.73, HBA 6, HBD 1, PSA 80.82, QED 0.76
Compound (SMILES): C/C(=C\CC1(C)C(=O)c2ccccc2C(=O)C1(O)CF)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: FQYQSAGLJZFKMU-LHLOQNFPSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Binding affinity for vitamin K epoxide reductase
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.74, ALogP 8.55, HBA 3, HBD 1, PSA 54.37, QED 0.25
Compound (SMILES): CN1CCN(CC(=O)N2c3cc(CO[Si](C)(C)C(C)(C)C)ccc3C(=O)Nc3cccnc32)CC1
InChIKey: YNNOCMHREAIPCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: The compound was tested for the inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M1r of transfected A9L cells.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.7
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43S)C1CC[C@@H]2O
InChIKey: VVJCUUBNICZCTD-YKBNYSBYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity(KI) for formation of reversible enzyme-ligand complex with human placental aromatase (PL2)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 306.47, ALogP 3.54, HBA 3, HBD 2, PSA 37.3, QED 0.67
Compound (SMILES): O=C1NCCn2c(-c3cccc(CO)c3)nc3cccc1c32
InChIKey: BLQWYTYEDORUMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human full length Poly (ADP-ribose) polymerase 1
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 293.33, ALogP 1.94, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3ccc(Cl)cc3)n(C)nc12
InChIKey: IZCRBGDBHGYVDF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.89, ALogP 4.62, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIKey: SEKJSSBJKFLZIT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human full length Poly (ADP-ribose) polymerase 1
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 320.4, ALogP 2.51, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): CN(C)Cc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1
InChIKey: ODYWEDXOLLNDIN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human full length Poly (ADP-ribose) polymerase 1
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 320.4, ALogP 2.51, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1[C@@H]2CN(CCCNc3c4c(nc5ccccc35)CCCCC4)C[C@@H]21
InChIKey: ZCZPKLVCUBJXHY-ZZYHAFTGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 450.63, ALogP 4.76, HBA 5, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): COc1ccc(-c2cnc(Nc3ccc(-c4cnco4)c(OC)c3)o2)cc1
InChIKey: IHXWKEIWPIPRNF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 363.37, ALogP 4.76, HBA 7, HBD 1, PSA 82.55, QED 0.53
Compound (SMILES): COc1cc2cccnc2cc1OC
InChIKey: PCDPMVJGEGAJBI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 20-30
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 189.21, ALogP 2.25, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): COc1cc2cc(OCc3ccccc3)cnc2cc1OC
InChIKey: ZJIOVLLLFWQBKA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.04-0.07
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.34, ALogP 3.83, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): CCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](CC)(CC)CC)cc1OC.[I-]
InChIKey: LFXFOJWZAPAQJJ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.63, ALogP 5.48, HBA 5, HBD 0, PSA 53.99, QED 0.18
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CC(=O)NCc3cccc4ccccc34)C(=O)C2NC(=O)c2ccc3cc(OP(=O)(O)OCc4ccccc4)ccc3c2)cc1
InChIKey: FDVCKHKFCVUXLS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 837.89, ALogP 8.99, HBA 8, HBD 3, PSA 143.5, QED 0.1
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CC(=O)NCc3cccc4ccccc34)C(=O)C2NC(=O)c2ccc3c(Cl)c(OP(=O)(O)OCc4ccccc4)ccc3c2)cc1
InChIKey: PPAZBTDRXIMAHC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 872.34, ALogP 9.65, HBA 8, HBD 3, PSA 143.5, QED 0.1
Compound (SMILES): CC(C)=CCN1[C@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@H]1C
InChIKey: YTUOQDQWCBEQIZ-CHWSQXEVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 301.46, ALogP 4.43, HBA 3, HBD 1, PSA 23.96, QED 0.66
Compound (SMILES): N#Cc1ccc(O)cc1
InChIKey: CVNOWLNNPYYEOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 119.12, ALogP 1.26, HBA 2, HBD 1, PSA 44.02, QED 0.56
Compound (SMILES): C[C@H]1CN(C2CCN(C(=O)c3c(F)cccc3F)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: VSAYPYFFICXMGV-VXKWHMMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 611.71, ALogP 4.9, HBA 7, HBD 0, PSA 79.39, QED 0.39
Compound (SMILES): C[C@H]1CN(C2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: XYCUIMUECGHTFV-VXKWHMMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 644.62, ALogP 5.93, HBA 7, HBD 0, PSA 79.39, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1
InChIKey: VBMWRWYJANTSGH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity at human Alpha-1A adrenergic receptor.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.52, ALogP 3.19, HBA 8, HBD 0, PSA 76.63, QED 0.45
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3cccc(Cl)c3)n(C)nc12
InChIKey: OXXFXHIBUKZYFI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.89, ALogP 4.62, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3ccccc3Cl)n(C)nc12
InChIKey: PSFTXUPYYVKAOA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 357.89, ALogP 4.62, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3OC)o2)ccc1-c1cnco1
InChIKey: KXTJBQJUKCOEPS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 363.37, ALogP 4.76, HBA 7, HBD 1, PSA 82.55, QED 0.53
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3ccccc3)n(C)nc12
InChIKey: IHFUEVMLVQBJQL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.44, ALogP 3.97, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2cccc(C(=O)c3ccccc3)c2)C1=O
InChIKey: RXSVMRHSEAZCKF-SVBPBHIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 625.64, ALogP 2.7, HBA 7, HBD 4, PSA 162.34, QED 0.19
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cncc(Br)c1
InChIKey: FBMPVEGAIMRCBG-QMMMGPOBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 301.1, ALogP 0.62, HBA 4, HBD 2, PSA 96.36, QED 0.78
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccccn1
InChIKey: ODTNSYRWBQGPRL-ZETCQYMHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 222.2, ALogP -0.15, HBA 4, HBD 2, PSA 96.36, QED 0.68
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CCCc1ccccc1
InChIKey: XRBGZDLUZKXWEF-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 419.28, ALogP 3.01, HBA 4, HBD 2, PSA 96.36, QED 0.65
Compound (SMILES): CCNC(=O)COc1ccc(-c2nc3c(=O)n(CC)c(=O)n(CC)c3[nH]2)cc1
InChIKey: IZKFMQXFLWKESD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 385.42, ALogP 1.11, HBA 7, HBD 2, PSA 111.01, QED 0.63
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-OREGWCPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for inhibition of [3H]DAMGO binding from mu receptor in rat brain membranes
Measurement: IC50 = 9138 nM (pChEMBL 5.039999961853027)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): COc1cc2cc(C3=CCCC3)cnc2cc1OC
InChIKey: DVMMSUYWABLYCR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.02-0.04
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 255.32, ALogP 3.82, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1F
InChIKey: KSELTIXXASIVDL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.003-0.005
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.33, ALogP 4.07, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(-c3cc(F)c(OC)c(F)c3)cnc2cc1OC
InChIKey: NDQZNBLQERJLCC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.2-0.4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.32, ALogP 4.21, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1C
InChIKey: OFCCYIXNIASORJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.37, ALogP 4.24, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): CCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: NUUBTQNCNWPPRK-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 396.55, ALogP 4.31, HBA 5, HBD 0, PSA 53.99, QED 0.27
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: DTDYFUCVKVOKQQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.31, ALogP 5.25, HBA 5, HBD 1, PSA 55.63, QED 0.66
Compound (SMILES): COc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)cnc2cc1OC
InChIKey: POMSGMOMTYLNMX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.39, ALogP 3.94, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): COc1cccc(-c2cnc3cc(OC)c(OC)cc3c2)c1
InChIKey: RIQQTUOYRGIOFQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 1-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(-c3sccc3Cl)cnc2cc1OC
InChIKey: KYBWLWWAINBJFX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.79, ALogP 4.63, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1cc2cc(-c3ccc(Cl)s3)cnc2cc1OC
InChIKey: WOSBNMWHFVPOIW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.007-0.03
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.79, ALogP 4.63, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: XDTAJQIDTGQFQG-HYBUGGRVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 563.56, ALogP 3.81, HBA 10, HBD 5, PSA 179.69, QED 0.2
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCc1c(F)cccc1F)CC2=O
InChIKey: XERVAQYNJKWPRP-CACGZCQESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome (unknown origin) using succinyl-leu-leu-val-tyr-7-amino-4-methyl coumarin as substrate after 15 mins by fluorescent spectroscopic method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 571.67, ALogP 4.41, HBA 5, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): CC1C(C)n2c(S)nc3cccc(c32)CN1CC1CC1
InChIKey: QKENLRCEOGQNQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 287.43, ALogP 3.5, HBA 4, HBD 1, PSA 21.06, QED 0.85
Compound (SMILES): CCCNc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: IJUJDBLULUOGGF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 350.25, ALogP 4.47, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3nc2-c2ccccc2)cc1
InChIKey: CIRUVMJPYVQYHL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.41, ALogP 3.4, HBA 6, HBD 1, PSA 80.82, QED 0.61
Compound (SMILES): c1ccc(CCCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CPELCYRAOXWACY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCCN(c2c3c(nc4ccccc24)CCCCC3)CC1
InChIKey: MFJDOHKFSLIMLR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 395.55, ALogP 4.95, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: ANNRUWYFVIGKHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor 1 expressed in LtK- cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): C(=C\c1c2c(nc3ccccc13)CCCCC2)\CCN1CCCCC1
InChIKey: FTBVYZXGJODJCW-XFFZJAGNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 334.51, ALogP 5.39, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c(-c3c(C)cc(C)cc3C)n(CC)nc12
InChIKey: GGAIVSAQAFIFDX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.55, ALogP 5.37, HBA 5, HBD 0, PSA 46.84, QED 0.55
Compound (SMILES): CCNc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: WJKZPQAZBFHHAD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 336.23, ALogP 4.08, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cc1cc(C)c2cc(-c3ccsc3)cnc2c1
InChIKey: YXZQRTLGEGYVTJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.001-0.005
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 239.34, ALogP 4.58, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): c1ccc2ncc(-c3ccsc3)cc2c1
InChIKey: ZWOOWBWBVMAYGL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.2-0.25
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 211.29, ALogP 3.96, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Nc1cccc(CC(C(=O)O)c2c[nH]cn2)n1
InChIKey: PAWOJNNZSAZPFM-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 232.24, ALogP 0.8, HBA 4, HBD 3, PSA 104.89, QED 0.72
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2C1CN1CCC(O)C1
InChIKey: FGHHKXQJPIQMCC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 409.31, ALogP 3.32, HBA 4, HBD 1, PSA 56.92, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2[C@H]1CN1CC[C@H](O)C1
InChIKey: FGHHKXQJPIQMCC-KBXCAEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 409.31, ALogP 3.32, HBA 4, HBD 1, PSA 56.92, QED 0.84
Compound (SMILES): CN(CCCc1ccccc1)C1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: QYIDZGIRYRGUNF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): Fc1ccc(CCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AKCNZFOHJFSRSN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.58, ALogP 5.23, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): c1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FDTFUBJUWHYSGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): COc1cc(Nc2ncc(-c3cccc(C)c3)o2)ccc1-c1cnco1
InChIKey: LTCWQYVOXOEXLQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.37, ALogP 5.06, HBA 6, HBD 1, PSA 73.32, QED 0.54
Compound (SMILES): c1ccc(CN2CCC(NCCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PSNHNKLTGOOICN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.57, ALogP 5.05, HBA 3, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-XNMHLFPNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2c3c(nc4ccccc24)CCCCC3)CC1
InChIKey: ZVFSRULHQKLQJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 381.52, ALogP 4.56, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3C)o2)ccc1-c1cnco1
InChIKey: XOSKMGZJNRRPJA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.37, ALogP 5.06, HBA 6, HBD 1, PSA 73.32, QED 0.54
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: HZPVRRDNEDXPAJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 208.22, ALogP 0.21, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: NXOILRDXHDPZAY-HYBUGGRVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 578.57, ALogP 2.62, HBA 11, HBD 6, PSA 191.72, QED 0.12
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1)c1ccc(O)cc1
InChIKey: RYJIUYPHHDCWNM-YIXXDRMTSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 618.64, ALogP 3.4, HBA 11, HBD 6, PSA 191.72, QED 0.15
Compound (SMILES): CC(C)COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: NWNXQPGNDJISRZ-HYBUGGRVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 578.57, ALogP 2.48, HBA 11, HBD 6, PSA 191.72, QED 0.16
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(OC)ccc3c2[C@@H](CO3)C1
InChIKey: WBUWEGQYMKGXAI-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at [3H]ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 289.42, ALogP 3.61, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): OC[C@H]1CCN(CCC#Cc2c3c(nc4ccccc24)CCCCC3)C1
InChIKey: RBEQPGGXZHEMLO-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 3.56, HBA 3, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(O)cc1
InChIKey: KECCFSZFXLAGJS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 630957.34 nM (pChEMBL 3.200000047683716)
Descriptors: MW 172.21, ALogP 0.8, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): Cn1cnc2c1c(=O)n(CC#N)c(=O)n2C
InChIKey: OAOFSRNFBLMWCF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 219.2, ALogP -1.04, HBA 7, HBD 0, PSA 85.61, QED 0.61
Compound (SMILES): Nc1ncnc2nc(-c3ccccc3)cnc12
InChIKey: YZCLSEIRDPNKJP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 223.24, ALogP 1.67, HBA 5, HBD 1, PSA 77.58, QED 0.68
Compound (SMILES): COc1cc(Nc2ncc(-c3ccc(C)cc3)o2)ccc1-c1cnco1
InChIKey: JHOXCWAGTORVAV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 347.37, ALogP 5.06, HBA 6, HBD 1, PSA 73.32, QED 0.54
Compound (SMILES): COc1cccc(-c2cnc(Nc3ccc(-c4cnco4)c(OC)c3)o2)c1
InChIKey: KJURYJBYCZYPOR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 363.37, ALogP 4.76, HBA 7, HBD 1, PSA 82.55, QED 0.53
Compound (SMILES): Fc1ccc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: WXZHKVLOSBCWDY-LSHDLFTRSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK3alpha using biotin-Ahx-AAAKRREILSRRP-S(PO3)YR-amide as substrate after 40 mins in presence of [33gammaP]-ATP by SPA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 332.34, ALogP 3.4, HBA 6, HBD 1, PSA 67.99, QED 0.46
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-KGHBKMJJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RBAMYRNPYOAKGB-GGPBTZDJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding to Tachykinin receptor 1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 755.57, ALogP 5.84, HBA 7, HBD 1, PSA 105.99, QED 0.22
Compound (SMILES): Cn1c(=O)c2c(ncn2CCN)n(C)c1=O
InChIKey: XUTQHTZFMFGXDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 223.24, ALogP -1.61, HBA 7, HBD 1, PSA 87.84, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(ncn2CC#N)n(C)c1=O
InChIKey: JKVAWOOMPGXBKF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 219.2, ALogP -1.04, HBA 7, HBD 0, PSA 85.61, QED 0.61
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-RNFRBKRXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding to 5-hydroxytryptamine 2A receptor using [125 I]-DOI
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CN(C)CCCCC(C(=O)O)c1c[nH]cn1
InChIKey: ZEASILFPEFTDJS-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 225.29, ALogP 1.31, HBA 3, HBD 2, PSA 69.22, QED 0.69
Compound (SMILES): CNCCCCC(C(=O)O)c1c[nH]cn1
InChIKey: FKWZRTDRIWYJKY-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 211.26, ALogP 0.97, HBA 3, HBD 3, PSA 78.01, QED 0.59
Compound (SMILES): NCCCCCC(C(=O)O)c1c[nH]cn1
InChIKey: XZPKPIITOZJCFP-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 211.26, ALogP 1.1, HBA 3, HBD 3, PSA 92, QED 0.59
Compound (SMILES): NCCCCC(C(=O)O)c1c[nH]cn1
InChIKey: ATNHCKIPIWIEGH-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 197.24, ALogP 0.71, HBA 3, HBD 3, PSA 92, QED 0.59
Compound (SMILES): OC[C@@H]1CCN(CCC#Cc2c3c(nc4ccccc24)CCCCC3)C1
InChIKey: RBEQPGGXZHEMLO-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 348.49, ALogP 3.56, HBA 3, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCCCC1
InChIKey: WSOCWWLOQBPNLH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 346.52, ALogP 5.12, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)s1
InChIKey: JIQNEEKYQFLLCR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.25
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.37, ALogP 3.99, HBA 5, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1cc2cc(-c3ccc(C)cc3)cnc2cc1OC
InChIKey: CMEIVVNDSVPQKC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.5-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.34, ALogP 4.23, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1OC
InChIKey: BWIYMDQJIKNCMK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 2-10
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 3.94, HBA 5, HBD 0, PSA 49.81, QED 0.71
Compound (SMILES): COc1ccc(/C=C/c2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: QGIQAOODDVIYMZ-SNAWJCMRSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.03-0.1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 4.43, HBA 4, HBD 0, PSA 40.58, QED 0.7
Compound (SMILES): COc1cc2cc(-c3ccc(OCc4ccccc4)cc3)cnc2cc1OC
InChIKey: SZYBKBKBMQFSKX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 5.5, HBA 4, HBD 0, PSA 40.58, QED 0.45
Compound (SMILES): COCCOCCOCS(=O)(=O)CS(N)(=O)=O
InChIKey: FFNHJJFNXOQIDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 291.35, ALogP -1.72, HBA 7, HBD 1, PSA 121.99, QED 0.48
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2C1CN1CCCC1
InChIKey: WRQRXSLULFCZOJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 419.35, ALogP 4.46, HBA 3, HBD 1, PSA 43.78, QED 0.8