lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1
InChIKey: SRVJKTDHMYAMHA-WUXMJOGZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.3, ALogP 0.81, HBA 3, HBD 3, PSA 79.51, QED 0.41
Compound (SMILES): Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 458.5, ALogP 1.98, HBA 7, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 427.42, ALogP 0.67, HBA 6, HBD 6, PSA 191.26, QED 0.29
Compound (SMILES): CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIKey: XJSFLOJWULLJQS-NGVXBBESSA-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 828.01, ALogP 3.01, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: TVZGACDUOSZQKY-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Tested for inhibition against purified Dihydrofolate reductase from L1210 murine leukemia cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.42, ALogP 0.24, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): N#CC(C#N)=NNc1cccc(Cl)c1
InChIKey: UGTJLJZQQFGTJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 204.62, ALogP 2.16, HBA 4, HBD 1, PSA 71.97, QED 0.59
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIKey: DOAKLVKFURWEDJ-RWDRXURGSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1620.69
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: JYGXADMDTFJGBT-VWUMJDOOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(n2ccnc2)CCC1(C)C
InChIKey: LEOKNFOQHCUMCU-PFLBVIONSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of ATRA-induced CYP26 in human T47D cells assessed as ATRA metabolism using [11.12-3H]-ATRA
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 380.53, ALogP 5.74, HBA 4, HBD 0, PSA 44.12, QED 0.36
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: GPXLMGHLHQJAGZ-JTDSTZFVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.48, ALogP 2.48, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=N)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: FANCTJAFZSYTIS-IQUVVAJASA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24 hydroxylase expressed in V79 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.72, ALogP 6.26, HBA 4, HBD 3, PSA 81.38, QED 0.45
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: KYRSNWPSSXSNEP-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 536.68, ALogP 4.23, HBA 5, HBD 4, PSA 116.05, QED 0.25
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2ccnc2)C(C)(C)CCC1n1ccnc1
InChIKey: YATHTDAMJIBVQL-NOTPUAICSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of ATRA-induced CYP26 in human T47D cells assessed as ATRA metabolism using [11.12-3H]-ATRA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.57, ALogP 6.1, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cncn2)C(C)(C)CCC1
InChIKey: RZKOGSKZEKBEDG-DZBDEXCTSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Displacement of [11,12-3H]ARTA from RARbeta
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.49, ALogP 5.45, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: YEUMEJHOKABUMX-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 540.13, ALogP 3.07, HBA 6, HBD 3, PSA 90.7, QED 0.33
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: MRHSLKWFXGABPK-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.82, ALogP 3.87, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): FC(F)(F)c1sc(-c2nc(-c3ccccc3)no2)cc1-c1ccccc1
InChIKey: PJHDZYVIURRTBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.37, ALogP 6.15, HBA 4, HBD 0, PSA 38.92, QED 0.43
Compound (SMILES): FC(F)(F)c1sc(-c2nc(-c3ccc(Cl)cc3Cl)no2)cc1-c1ccccc1
InChIKey: UDLYEMLMPPYKCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.26, ALogP 7.46, HBA 4, HBD 0, PSA 38.92, QED 0.33
Compound (SMILES): O=C(O)Cc1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1
InChIKey: LBWDNZCDWOZSOL-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat homomeric recombinant GluR1 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.63, ALogP 4.37, HBA 2, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)c1
InChIKey: OYMNPJXKQVTQTR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.37, ALogP 7.17, HBA 4, HBD 0, PSA 38.92, QED 0.32
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)C1
InChIKey: QGDUQFMYMKUVHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.49, ALogP 5.67, HBA 6, HBD 1, PSA 79.46, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1S(=O)(=O)O
InChIKey: FUZOGGHSNBXLIL-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat homomeric recombinant GluR1 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.66, ALogP 3.99, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nnn[nH]1
InChIKey: KPIUSQVXLDOKOG-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat homomeric recombinant GluR1 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.63, ALogP 3.93, HBA 4, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): O=C(O)C1CCN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: BPANWCJVYBGZFM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 5.92, HBA 4, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(C)c(O)c(C)c1
InChIKey: QDFXYZHYSUTYPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 294.35, ALogP 4.55, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nc(=O)o[nH]1
InChIKey: BIAYVBTUMYRJBI-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat homomeric recombinant GluR1 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.63, ALogP 4.09, HBA 4, HBD 3, PSA 100.02, QED 0.61
Compound (SMILES): Cc1ncc2c(n1)-c1ccccc1C2n1ccnc1
InChIKey: BBGGTIYYIGXEIP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.29, ALogP 2.6, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): O=C1c2ccccc2-c2nnc(Cn3ccnc3)cc21
InChIKey: GFPNFJWMHLRZIW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 262.27, ALogP 1.93, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): c1ccc2c(c1)-c1ccccc1C2n1ccnc1
InChIKey: TULIZIRHYBBLAI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.29, ALogP 3.5, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(C(F)(F)F)c2)C1
InChIKey: ZGGLMGHJHZWEKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.48, ALogP 6.55, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Br)c2)C1
InChIKey: BDXDATLHTUEDJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.37, ALogP 6.29, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): c1ccc(C2(n3ccnc3)c3ccccc3-c3ccccc32)cc1
InChIKey: DNCKVRPGVMTVNH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 308.38, ALogP 4.7, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIKey: AHFAXNLVTHDCEY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.92, ALogP 6.18, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(F)c2)C1
InChIKey: LSXRZLMJNWYNPW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.47, ALogP 5.67, HBA 4, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): Cc1oc2ccccc2c1C(=O)c1ccc(O)cc1
InChIKey: BCQDWIKXULTIHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.27, ALogP 3.68, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): c1ccc(C2(n3cncn3)c3ccccc3-c3ccccc32)cc1
InChIKey: KVOFEYRUEAXEJQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 4.1, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): COc1ccc2cc(Cn3ccnc3)c(=O)oc2c1
InChIKey: WCARVFSVMARCII-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: ASTHITQJQQXIDF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 461.51, ALogP 5.84, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: CVKVCJXTRKKPRQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 475.53, ALogP 6.09, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O
InChIKey: QKKRBNPMUBNTPA-ZZEFGTIFSA-N
Target: DNA polymerase lambda (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGP5
Assay: Inhibition of recombinant human His-tagged DNA polymerase lambda assessed as reduction in [3H]dTTP incorporation using poly(dA)/oligo(dT)18 as template/primer preincubated for 10 mins followed by template/primer addition measured after 60 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 602.81, ALogP 9.06, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccccc2o1
InChIKey: SOWQJCOJWDYZNR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.63
Compound (SMILES): COc1ccc2c(Cn3ccnc3)cc(=O)oc2c1
InChIKey: RXGZIFUPFPVCQO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): COc1ccc2c(Cn3cncn3)cc(=O)oc2c1
InChIKey: LWFOLZPZYGVKAO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 257.25, ALogP 1.44, HBA 6, HBD 0, PSA 70.15, QED 0.66
Compound (SMILES): COc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: CRSDAUWBRRWRFZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.5, ALogP 5.54, HBA 5, HBD 1, PSA 59, QED 0.46
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)cc(C)c1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: WGFVGWMDSCSXKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.53, ALogP 6.15, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): Cc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: QLUUKNMPBTWGBB-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 504.06, ALogP 4.89, HBA 3, HBD 1, PSA 50.44, QED 0.4
Compound (SMILES): O=c1cc(OCCn2ccnc2)c2ccccc2o1
InChIKey: MXJNKMWQNZHBOE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 256.26, ALogP 2.07, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3ccccc3)cc2o1
InChIKey: FUYHNARLSZKQAR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 318.33, ALogP 3.83, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): O=C(O)C1CN(Cc2cc(Cl)c(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIKey: ZEWHUZLAFGAHQV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.37, ALogP 6.84, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cnc[nH]1)=C2C
InChIKey: GEXYIIUWEYUZRJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 254.33, ALogP 3.38, HBA 2, HBD 1, PSA 37.91, QED 0.91
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: WHQCHUCQKNIQEC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.09, ALogP 5.46, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): c1ccc(-c2cc3nnc(-c4ccccc4)n3nc2OCc2ccccn2)cc1
InChIKey: OIVNHVRINWMDTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.42, ALogP 4.43, HBA 6, HBD 0, PSA 65.2, QED 0.45
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1-c1ccccc1
InChIKey: LHMYCKKRCBXCBI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 383.42, ALogP 3.17, HBA 8, HBD 0, PSA 83.02, QED 0.46
Compound (SMILES): COc1cc(Cn2ccnc2)c2ccc(=O)oc2c1
InChIKey: RTEPOVPUOGMDPA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 256.26, ALogP 2.05, HBA 5, HBD 0, PSA 57.26, QED 0.67
Compound (SMILES): O=c1ccc2cc(Cn3ccnc3)ccc2o1
InChIKey: IYELJSUQTAUCCY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.63
Compound (SMILES): O=c1ccc2ccc(Cn3ccnc3)cc2o1
InChIKey: HXFIMHPPOABVMO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 226.24, ALogP 2.04, HBA 4, HBD 0, PSA 48.03, QED 0.63
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCCC1
InChIKey: YLPHFEFMBAMSKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.46, ALogP 3.55, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCCC1
InChIKey: CMSKDYKEKYIJSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 375.44, ALogP 3.16, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: GJPMHQYGBHVAIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 329.86, ALogP 4.04, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc(C)cc3)C2)cc1
InChIKey: IXWUIEQWLIZCLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 309.44, ALogP 3.7, HBA 2, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIKey: VACJUKKURQMWHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 361.41, ALogP 2.77, HBA 8, HBD 0, PSA 83.02, QED 0.54
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2cc1C(C)(C)C
InChIKey: CUCYVGNNTAIIAN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 363.43, ALogP 2.8, HBA 8, HBD 0, PSA 83.02, QED 0.55
Compound (SMILES): O=c1oc2ccccc2c(Cn2ccnc2)c1-c1ccccc1
InChIKey: LEYZDEAPEBHISK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): COc1ccc2c(-c3ccccc3)c(Cn3ccnc3)c(=O)oc2c1
InChIKey: KNUCUIJPALCQFL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 332.36, ALogP 3.71, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccco3)C2)cc1
InChIKey: NNSLQCQCMFBQHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 285.37, ALogP 2.98, HBA 3, HBD 1, PSA 54.76, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccc(Cl)cc1
InChIKey: MRHSLKWFXGABPK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 333.82, ALogP 3.87, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): Cc1ccc(C2CC(c3ccc(F)cc3)=NN2C(N)=S)cc1
InChIKey: OAFOIZLJFMIKPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.4, ALogP 3.53, HBA 2, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 379.48, ALogP 4.04, HBA 4, HBD 4, PSA 113.01, QED 0.17
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccco1
InChIKey: MAMDYOIVAVDENG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 289.34, ALogP 2.81, HBA 3, HBD 1, PSA 54.76, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2cccs2)CC1c1ccc(Cl)cc1
InChIKey: JVXISXSBTWERJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 321.86, ALogP 3.8, HBA 3, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(N)=S)cc1
InChIKey: OVCCLBDMXPMYHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 301.44, ALogP 3.45, HBA 3, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccccc3)cc2o1
InChIKey: IWVOYZQRBNJWPZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.36, ALogP 3.62, HBA 5, HBD 0, PSA 57.26, QED 0.52
Compound (SMILES): S=c1ccc2cc(Cn3ccnc3)ccc2o1
InChIKey: DUPWCRFJOVHQKN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 242.3, ALogP 3.41, HBA 4, HBD 0, PSA 30.96, QED 0.65
Compound (SMILES): NC(=S)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: OLPYJOUDPZALJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.37, ALogP 2.74, HBA 4, HBD 1, PSA 54.76, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2cccs2)CC1c1cccs1
InChIKey: XWHXWVILQHORFC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 293.44, ALogP 3.2, HBA 4, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIKey: JXGNTXCFTVWCAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.5, ALogP 4.89, HBA 2, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): CCCCCCCCCc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: OVHZTRSKNATTNM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.47, ALogP 4.5, HBA 2, HBD 1, PSA 40.54, QED 0.61
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIKey: GJPMHQYGBHVAIX-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondria MAOB
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 329.86, ALogP 4.04, HBA 2, HBD 1, PSA 41.62, QED 0.85
Compound (SMILES): Cc1ccc([C@@H]2CC3CCC([C@@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: DTGXSBMWMFLEGI-OEXSPLCWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 305.47, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: ZCJYSKHDYKCJTO-MOUZIVPDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1ccc([C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1OC
InChIKey: UBUINJQFQXKDNL-JHDZUBBNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 4.75, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccc([C@@H]2C3CCC(C[C@H]2c2ccc(C)cc2)N3C)cc1OC
InChIKey: UBUINJQFQXKDNL-XKXWHVAQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 351.49, ALogP 4.75, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey: LEEIJTHMHDMWLJ-CQSZACIVSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 signaling expressed in HEK-Blue cells co-expressing MD2/CD14 assessed as reduction in LPS-induced NF-kappaB activation-mediated SEAP production preincubated for 2 hrs followed by LPS stimulation for 20 hrs by colorimetric assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.82, ALogP 3.26, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2ccc(F)cc2)N3C)cc1
InChIKey: RYRHNOGQFYLMHQ-KOQKOIQBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 309.43, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccccc1Cl
InChIKey: KCJCQVZULLHZIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 298.75, ALogP 2.9, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1cccc(Cl)c1
InChIKey: MSJCRERFWLBIPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.75, ALogP 2.9, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1
InChIKey: KUEAEXWZVKGDAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 298.75, ALogP 2.9, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccc(Br)cc1
InChIKey: POERZTJYPCMFQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 343.2, ALogP 3.01, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): COc1ccc(Oc2cnccc2NS(C)(=O)=O)cc1
InChIKey: SJQYXSIKYYHNSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 294.33, ALogP 2.25, HBA 5, HBD 1, PSA 77.52, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1Cl
InChIKey: YALPORKUDWSYAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.2, ALogP 3.55, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1cc(Cl)cc(Cl)c1
InChIKey: VRIWDPTYEUKRHY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.2, ALogP 3.55, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccccc1Cl)C(F)(F)F
InChIKey: SWQGCPSWRKAIFP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.72, ALogP 3.79, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1cccc(Cl)c1)C(F)(F)F
InChIKey: DBTIALADKQUNTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.72, ALogP 3.79, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccc(Cl)cc1)C(F)(F)F
InChIKey: JJMVXONVEGKMAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.72, ALogP 3.79, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccc(Br)cc1)C(F)(F)F
InChIKey: PNIIWQXKUNOIFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 13840 nM (pChEMBL 4.860000133514404)
Descriptors: MW 397.17, ALogP 3.9, HBA 4, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): COc1ccc(Oc2cnccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: MDPRFMFQKOLHCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.3, ALogP 3.14, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): NS(=O)(=O)N1CCN(CC(=O)N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1
InChIKey: BZFUZGJXYGIQSB-ODRDEDCPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H][Sar9]SP sulfone from human NK1 receptor expressed in U373MG cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 785.93, ALogP -0.52, HBA 8, HBD 7, PSA 227.93, QED 0.11
Compound (SMILES): O=C1C[C@@H](NC(=O)CN2CCC(N3CCOCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: FKXMTDOSYPOSDS-QJMCPCMJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H][Sar9]SP sulfone from human NK1 receptor expressed in U373MG cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 790.97, ALogP 1.45, HBA 8, HBD 6, PSA 177, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccc(Cl)cc1Cl)C(F)(F)F
InChIKey: KJCDNRSCHQWHKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 387.17, ALogP 4.44, HBA 4, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIKey: FFRZHBDCPOPMNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.17, ALogP 4.44, HBA 4, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): CCS(=O)(=O)Nc1ccncc1Oc1ccccc1
InChIKey: FOUBNASCZPSQBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 14110 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.33, ALogP 2.64, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1
InChIKey: SNPVCUNFLUMOJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 312.78, ALogP 3.29, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CCCS(=O)(=O)Nc1ccncc1Oc1ccccc1
InChIKey: LHXILNAQPGRTDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 18360 nM (pChEMBL 4.739999771118164)
Descriptors: MW 292.36, ALogP 3.03, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Sc1ccccc1
InChIKey: SQQJATJQZCRBEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.37, ALogP 2.6, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F
InChIKey: ALOKHRRVYXMQQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 334.34, ALogP 3.49, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccccc1)C(F)(F)F
InChIKey: JLNFQYSZNBKQDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 317.29, ALogP 3.09, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CN(c1ccccc1)c1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: FNALGEDMFJISPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 47620 nM (pChEMBL 4.320000171661377)
Descriptors: MW 331.32, ALogP 3.11, HBA 4, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: ZUDPNSAXFSEWCD-SANMLTNESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver CYP2C9
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 551.67, ALogP 7.16, HBA 7, HBD 3, PSA 108.97, QED 0.2
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)cnc2n1
InChIKey: NYPQVENKFXVRKJ-ZDUSSCGKSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of RFC-mediated [3H]MTX influx into human CCRF-CEM cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 452.43, ALogP 0.47, HBA 10, HBD 5, PSA 210.54, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccncc1[S+]([O-])c1ccccc1)C(F)(F)F
InChIKey: ZQMGNORHKBCQLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 25610 nM (pChEMBL 4.590000152587891)
Descriptors: MW 350.34, ALogP 2.51, HBA 4, HBD 1, PSA 82.12, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccncc1S(=O)(=O)c1ccccc1
InChIKey: SOPBUVAOCUWCBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 1.29, HBA 5, HBD 1, PSA 93.2, QED 0.92
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: JDUAPUNMRHXADZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.34, ALogP 2.18, HBA 5, HBD 1, PSA 93.2, QED 0.9
Compound (SMILES): CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey: LEEIJTHMHDMWLJ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4-mediated cytokine production in mouse macrophages
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 361.82, ALogP 3.26, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1
InChIKey: KFZSJIORILAODE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 326.81, ALogP 3.68, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc2c(c1)CN([C@@H](CCC(=O)O)C(=O)O)C2=O
InChIKey: UIARGCHPFVNYFP-AWEZNQCLSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of RFC-mediated [3H]MTX influx into human CCRF-CEM cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.46, ALogP 0.49, HBA 10, HBD 4, PSA 201.75, QED 0.36
Compound (SMILES): CN1C2CCC1[C@@H](c1ccccc1)[C@@H](c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-NBDWZHNGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-KOQKOIQBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc4c(c3)CN(C(CCC(=O)O)C(=O)O)C4=O)cnc2n1
InChIKey: NYPQVENKFXVRKJ-UHFFFAOYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of RFC-mediated [3H]MTX influx into human CCRF-CEM cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.43, ALogP 0.47, HBA 10, HBD 5, PSA 210.54, QED 0.32
Compound (SMILES): Cc1ccc([C@@H]2C3CCC(C[C@@H]2c2ccccc2)N3C)cc1
InChIKey: PSPJUVHWZINCFD-KOQKOIQBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): N#Cc1ccc2[nH]cc(CCC(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2c1
InChIKey: PBSOJOMZHQNAPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 528.1, ALogP 6.84, HBA 4, HBD 3, PSA 93.6, QED 0.19