lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: NXCTZWROGMLVKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.33, ALogP 3.2, HBA 8, HBD 1, PSA 113.41, QED 0.6
Compound (SMILES): [O-][n+]1cccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: UOPAUGXJSSLKIS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 2.57, HBA 7, HBD 1, PSA 103.67, QED 0.45
Compound (SMILES): O=c1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c[nH]1
InChIKey: FCQHLVOBGNNKBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 2.63, HBA 7, HBD 2, PSA 109.59, QED 0.59
Compound (SMILES): Cn1cc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)ccc1=O
InChIKey: ZTVPMYBJPZDOKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.64, HBA 8, HBD 1, PSA 98.73, QED 0.61
Compound (SMILES): O=c1ccc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)cn1CC1CC1
InChIKey: KFXYTFPWHUKNNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 3.51, HBA 8, HBD 1, PSA 98.73, QED 0.54
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: XHWIJMYLOJKSST-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.79, ALogP 4.96, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: COHGAWYVUMIFCS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 412.84, ALogP 5.2, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: BIFWAJIKBGURHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 414.82, ALogP 4.05, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C(NCC1CCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: JVVHLTXQSFRAFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.82, ALogP 4.81, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(NCC1CCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: FOIIYTALCBINLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.79, ALogP 4.42, HBA 4, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): O=C(NCC1(O)CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: FIPRYNJHSXMAOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 428.84, ALogP 4.32, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F
InChIKey: JOBKFJOPMWJCEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)cc(Cl)c2)nc1C(F)(F)F
InChIKey: APBBPNOWHFPBMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.26, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2F)nc1C(F)(F)F
InChIKey: BUMBTDCRGILJJM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2F)nc1C(F)(F)F
InChIKey: UXFAKWBTPNUZRY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2F)nc1C(F)(F)F
InChIKey: WTDJZXIANMNOOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.81, ALogP 4.19, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(F)cc(F)c2)nc1C(F)(F)F
InChIKey: SUQCZNPRHQYYQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 416.35, ALogP 3.67, HBA 5, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MK5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(Cl)c3)cc21
InChIKey: JTRXEPCDEVNYPE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.69, ALogP 2.02, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4)c3)cc21
InChIKey: NNQMSHWOTYMSDC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.34, ALogP 3.03, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
InChIKey: OWFLADWRSCINST-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.39, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(NCc1ccncc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: HLCPJLIYGNWTAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.78, ALogP 4.22, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: MCGDSOGUHLTADD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 475.61, ALogP 6.94, HBA 6, HBD 1, PSA 51.16, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KUWSWTJKKAYVBV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 523.68, ALogP 6.33, HBA 7, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)c3ccccc3)[C@H]3CC[C@@H]2[C@H]31
InChIKey: FGZVLGOUUPQOAB-SIFVSHMBSA-N
Target: UDP-glucuronosyltransferase 2B17 (SINGLE PROTEIN), Homo sapiens
UniProt: O75795
Assay: Inhibition of human recombinant UGT2B17 assessed as reduction of scopoletin glucuronidation
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 298.47, ALogP 5.21, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: UOUWWVWWIQEODA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in rat brain membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.76, ALogP 5.81, HBA 4, HBD 0, PSA 12.96, QED 0.33
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3cccc(F)c3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: XHPVWBPEZTWPSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccc(F)cc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: DRSLEYLXVNRDKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3cc(F)ccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VEHVBAJFWBANGR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3c(F)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: PAVIGVDFHAXYTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3c(Cl)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VFCUBGIDVRNDJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.21, ALogP 6.46, HBA 4, HBD 0, PSA 12.96, QED 0.28
Compound (SMILES): Cc1cccc(-c2ccccc2)c1CCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: JBXYADWMJLOTTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.79, ALogP 6.12, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3cccc(F)c3)CC2)c2ccc(F)cc2)CC1
InChIKey: OSBBNXANCGTXBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccc(F)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VDJPVMKXBQABSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: SVUPIHAARRYLRC-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: UMNQIJNFDZCVLX-HUROMRQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 398.55, ALogP 4.87, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: LRKOPUBXYKHIPM-HNPKZYAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO membrane assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.58, ALogP 5.26, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): CN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: SGSVRERBPLEULM-WWPVKYPJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO membrane assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 344.46, ALogP 3.79, HBA 2, HBD 2, PSA 39.26, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: HUJCCTOSCFPUOT-HDYLNDSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO membrane assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 384.52, ALogP 4.57, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: OBRHLKNIVAKGEN-HUROMRQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO membrane assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 398.55, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.64
Compound (SMILES): CN1CC[C@]23Cc4nc(N)sc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: LVYYHBPAWFABPE-JCKWVBRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO membrane assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 327.45, ALogP 2.34, HBA 5, HBD 2, PSA 62.38, QED 0.78
Compound (SMILES): Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: HBUZKCMRMAMMDZ-YRISNDGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO membrane assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 367.52, ALogP 3.12, HBA 5, HBD 2, PSA 62.38, QED 0.86
Compound (SMILES): Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CCC1)C2
InChIKey: LLZGBQVJBUASJT-LRXVAGHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO membrane assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.55, ALogP 3.51, HBA 5, HBD 2, PSA 62.38, QED 0.84
Compound (SMILES): Nc1[nH]cnc2ncnc1-2
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): Nc1ncnc2[nH]ncc12
InChIKey: LHCPRYRLDOSKHK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of rearranged during transfection kinase (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 135.13, ALogP -0.06, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): Cc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2
InChIKey: HYPHGMNLWIKEMB-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decrease in peroxide formation using linoleic acid as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 7 min by MBTH-DMAB method
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.43, ALogP 2.75, HBA 6, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1
InChIKey: KLNPVNZJCWIQSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 20749.1 nM (pChEMBL 4.679999828338623)
Descriptors: MW 396.83, ALogP 3.76, HBA 5, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: SVENPFFEMUOOGK-SDNWHVSQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 3288.5 nM (pChEMBL 5.480000019073486)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): Cc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(Cc3ccccc3)cnc12
InChIKey: FVKYONNSLLCHIF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in Huh7 cells by GAL4 transactivation assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 472.59, ALogP 7.04, HBA 3, HBD 2, PSA 62.22, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)cc1
InChIKey: MFLGRDLZNMSORM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in Huh7 cells by GAL4 transactivation assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 493.01, ALogP 7.39, HBA 3, HBD 2, PSA 62.22, QED 0.24
Compound (SMILES): CCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: NXFJEQASTSQSQQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 304.32, ALogP 0.14, HBA 6, HBD 2, PSA 105.17, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccccc2)cc1
InChIKey: SDEDFYBPNWGZBF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 366.39, ALogP 1.32, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccc(Cl)cc2)cc1
InChIKey: WZGKUAJQZGCNHS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 400.84, ALogP 1.98, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc1
InChIKey: ICISPHGVMHWYTI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 318.35, ALogP 0.53, HBA 6, HBD 2, PSA 105.17, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: HRNIVSOLWXFPBW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 472.65, ALogP 4.82, HBA 6, HBD 2, PSA 105.17, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC2C3CC4CC(C3)CC2C4)cc1
InChIKey: FUTYODHCEHIGHB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.49, ALogP 1.95, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: PJOVXZAUKZMBRM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.52, ALogP 2.9, HBA 7, HBD 2, PSA 114.4, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(OC(C)C)C(C(=O)NO)C(C)C)cc1
InChIKey: BBUAWDNXWDAMGY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 360.43, ALogP 1.56, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CCC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: UZLNTZNPSMNCRL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 374.46, ALogP 1.95, HBA 6, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): CC(NOCc1ccc(Cl)cc1)C(=O)NO
InChIKey: JNDVWCINXNIDOF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 244.68, ALogP 1.26, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CCCCC(NOCc1ccccc1)C(=O)NO
InChIKey: MTXWGHZYBWXADO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 252.31, ALogP 1.77, HBA 4, HBD 3, PSA 70.59, QED 0.49
Compound (SMILES): CCCCC(NOCc1ccc(Cl)cc1)C(=O)NO
InChIKey: SUZRJMQBDIHWSQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 286.76, ALogP 2.43, HBA 4, HBD 3, PSA 70.59, QED 0.51
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: JABUVDMKOLFKGM-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.42, ALogP 3.01, HBA 4, HBD 2, PSA 58.92, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: FAVKNAGZQSEXNM-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: JTGJUUGXOWUVQG-NTISSMGPSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 370.47, ALogP 3.62, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: ORZPHDSNVICTTE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.28, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): COc1cc2c(c(Br)c1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: FTUCKVYWXINSAK-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.17, ALogP 4.39, HBA 5, HBD 2, PSA 62.16, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIKey: DWFZBUWUXWZWKD-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 61.93 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.94, ALogP 5.24, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC
InChIKey: LKMNXYDUQXAUCZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (vincristine) in AML-2/D100 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC
InChIKey: QEWSAPKRFOFQIU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1
InChIKey: LXEVSYZNYDZSOB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IXGUOIAEFXFZHP-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 533.55, ALogP 1.34, HBA 11, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(F)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JSPRYGRDFHTFCE-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 551.53, ALogP 1.48, HBA 11, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(Cl)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AAISMSDTIOVVDP-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 567.99, ALogP 2, HBA 11, HBD 5, PSA 172.75, QED 0.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(Br)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MSANOCNSWDJIJO-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 612.44, ALogP 2.11, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(I)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NDWBRUONIGBMJG-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 659.44, ALogP 1.95, HBA 11, HBD 5, PSA 172.75, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5C(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FKKAPMVALLMEGY-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 601.54, ALogP 2.36, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(OC)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LBUWUFSXGXBBAT-NBCVKUGOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 563.57, ALogP 1.35, HBA 12, HBD 5, PSA 181.98, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KJIWKJQAZCWOGF-NLJXWPIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.6, ALogP 1.36, HBA 13, HBD 5, PSA 191.21, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5cc(OC)cc(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LNESWMCPNQZUEY-NLJXWPIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.6, ALogP 1.36, HBA 13, HBD 5, PSA 191.21, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc6c(c5)OCO6)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXFIRRVVFACKGR-NBCVKUGOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 577.55, ALogP 1.07, HBA 13, HBD 5, PSA 191.21, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(C(C)(C)C)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NRTLUPRZIPJFHK-APSVEGKFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 589.65, ALogP 2.64, HBA 11, HBD 5, PSA 172.75, QED 0.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(N6CCOCC6)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MAIPEOCRMBVJIO-YRIIQKNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 618.65, ALogP 1.18, HBA 13, HBD 5, PSA 185.22, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccncc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KZBRERBUNURQNL-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 534.53, ALogP 0.74, HBA 12, HBD 5, PSA 185.64, QED 0.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NCc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QHELZZNMVAGGIB-NBCVKUGOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 547.57, ALogP 1.02, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NCc5ccc(OC)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GIHMDZYJOCZIMV-NLJXWPIHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 577.6, ALogP 1.03, HBA 12, HBD 5, PSA 181.98, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NC5CCCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YVRDRJYJGPFOQJ-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 539.59, ALogP 1.15, HBA 11, HBD 5, PSA 172.75, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RZUMWHLJPJUSDI-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 567.99, ALogP 2, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(OC)cc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WBDUPZDSPAYKMW-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 598.02, ALogP 2, HBA 12, HBD 5, PSA 181.98, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NCc5ccccc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ATRINTVTJKPKBJ-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 582.02, ALogP 1.67, HBA 11, HBD 5, PSA 172.75, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NC5CCCCC5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RAHUEDBNWVCKDV-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 574.04, ALogP 1.81, HBA 11, HBD 5, PSA 172.75, QED 0.24
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1
InChIKey: BNTMUQHWJSORQO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.47, ALogP 4.16, HBA 5, HBD 2, PSA 84.34, QED 0.48
Compound (SMILES): CC(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIKey: MNMNKSRAIMNXQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 328.41, ALogP 3.62, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1
InChIKey: ZWPCJINLOLYZBQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.42, ALogP 3.78, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(O)c1
InChIKey: FCUCMIIVLCLREX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 368.43, ALogP 3.35, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): CC1(C)C(CC(=O)O)C1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: FPSTULSQRYACMJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.49, ALogP 4.28, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1C(c2ccc(OCCc3ccc4c(n3)NCCC4)cc2)C1(Br)Br
InChIKey: ITGKMDQIQJNXCY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 510.23, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRPKNNSABYPGBF-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 357.37, ALogP 0.05, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: QDZVXONVFRIVPN-VAWYXSNFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2C)cc1
InChIKey: KYTAXLKGHVCDLJ-FMIVXFBMSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 264.33, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): NC(Cc1c(O)noc1-c1nnn(Cc2ccccc2)n1)C(=O)O
InChIKey: ZNMNDDBPIVAUGG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM 2081 from rat recombinant GluR5 expressed in Sf9 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 330.3, ALogP 0.04, HBA 9, HBD 3, PSA 153.18, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccco3)c(NC(=O)c3ccco3)c2)cc1)c1ccco1
InChIKey: WYLBFGSFUXMEGS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 497.46, ALogP 6.01, HBA 7, HBD 3, PSA 135.95, QED 0.24
Compound (SMILES): c1cnc2[nH]ccc2c1
InChIKey: MVXVYAKCVDQRLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay
Measurement: IC50 > 630957.34 nM (pChEMBL 3.200000047683716)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
InChIKey: FWJQPBJLSCVNSU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.45, ALogP 5.04, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-RBZZARIASA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CCC1CCNc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: SZPPQFARTYXRKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CV1 cells by transcriptional activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 3.86, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 0.39, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): CCN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIKey: RZXFACZHKGAOSC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 298.26, ALogP 2.77, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: NPFHMLKIPLUNCB-CQPWUTEUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1b expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 971.17, ALogP 0.93, HBA 10, HBD 10, PSA 311.57, QED 0.12
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC(F)(F)F
InChIKey: DKTPAKMQCCCINA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 352.23, ALogP 3.31, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC1CC1
InChIKey: HDJRNXPOUGPQHH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.3, ALogP 3.16, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1
InChIKey: WHDBVRBJWGZQAF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of radiolabeled aldosterone from human MR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.36, ALogP 3.93, HBA 3, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: SPBFNRFRJLBCIQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of radiolabeled aldosterone from human MR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.26, ALogP 3.7, HBA 3, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QJJOXXVAGXAPNM-CQPWUTEUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1010.12