lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC12CCC(=O)C(Cl)=C1c1ccc(O)cc1C2
InChIKey: KOLDTBGGITVAKN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 290.79, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): Clc1ccc2nc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cn2n1
InChIKey: YJBGSZUYOGPUMC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 396.71, ALogP 4.01, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): COc1ccccc1CCNCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: NOPGXMCLYVZPNC-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 613.59, ALogP 3.45, HBA 7, HBD 3, PSA 112.82, QED 0.25
Compound (SMILES): Cc1csc(NC(=O)c2ccccc2)n1
InChIKey: NEPIZAVYXKHUCD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCCCC12CCC(=O)C(I)=C1c1ccc(O)cc1C2
InChIKey: ZYWZOCDNBFHAAB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 382.24, ALogP 4.63, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: UTDMZFXOTRMGDB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 318.42, ALogP 5.76, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(C#N)c2)n1
InChIKey: HRIDAJBBAATPGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 237.26, ALogP 2.51, HBA 3, HBD 1, PSA 65.78, QED 0.87
Compound (SMILES): CC[C@H](C)Oc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)cc1C#N
InChIKey: SSWBUZXDOZQJGX-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.45, ALogP 4.78, HBA 6, HBD 1, PSA 109.24, QED 0.57
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: ZCNMYWFYOSEHOL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 5.46, HBA 4, HBD 1, PSA 76.22, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1
InChIKey: OAXYCEUSIUEZRW-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.66, ALogP 3.28, HBA 5, HBD 1, PSA 65.12, QED 0.56
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C(F)(F)F)c(C#N)c2)n1
InChIKey: OAASHPFCLSUXGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.4, ALogP 4.93, HBA 6, HBD 1, PSA 109.24, QED 0.55
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIKey: SCXSQUUTGCWHFU-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of P450 3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.8, ALogP 4.85, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)C1CCCC(CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCCC3)c2)C1
InChIKey: JEOIMYUIHSWTEE-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 613.82, ALogP 7.58, HBA 4, HBD 0, PSA 53.09, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)[C@@H]1CCC[C@H](CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCCC3)c2)C1
InChIKey: JEOIMYUIHSWTEE-BZKUTMRRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.82, ALogP 7.58, HBA 4, HBD 0, PSA 53.09, QED 0.22
Compound (SMILES): CCCCC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: FTEBGBCQCYMDPH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.24, ALogP 4.59, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CCCCC12CCC(=O)C(CC)=C1c1ccc(O)cc1C2
InChIKey: PTVKBLDWCYGFJC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 284.4, ALogP 4.65, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)c(C#N)c2)n1
InChIKey: HTJYQFNFGMOXCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 499.37, ALogP 5.47, HBA 6, HBD 1, PSA 109.24, QED 0.43
Compound (SMILES): CCCCC12CCC(=O)C(CCC)=C1c1ccc(O)cc1C2
InChIKey: UZDRXGWOSNDZDM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 298.43, ALogP 5.04, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCCCC1=C2c3ccc(O)cc3CC2(CCCC)CCC1=O
InChIKey: OPGFNEMXUAVHOH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 312.45, ALogP 5.43, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCCCC12CCC(=O)C(c3ccco3)=C1c1ccc(O)cc1C2
InChIKey: ZUMQFABIHNHCCM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 322.4, ALogP 4.99, HBA 3, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: DKFCPXITENXQLV-RNYRYNLVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.73, ALogP 3.92, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(-n4cccn4)c3n2)CC1
InChIKey: CAVSFHXWRJHLEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.5, ALogP 3.16, HBA 7, HBD 0, PSA 50.83, QED 0.51
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OCC(F)(F)F)c(C#N)c2)n1
InChIKey: OSCNJELCHLTPPM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.37, ALogP 4.54, HBA 6, HBD 1, PSA 109.24, QED 0.58
Compound (SMILES): CCCCC12CCC(=O)C(c3cccs3)=C1c1ccc(O)cc1C2
InChIKey: LPDMMXAJXUHKPL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 338.47, ALogP 5.46, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1
InChIKey: QWILWYRTJFBACP-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 470.61, ALogP 2.42, HBA 6, HBD 1, PSA 82.19, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3c(-n4cccn4)cccc3n2)CC1
InChIKey: BZHJMSJFFNOURP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.48, ALogP 2.85, HBA 7, HBD 0, PSA 50.83, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(Cl)c2)n1
InChIKey: HNLLGNJHYQMYEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
InChIKey: VDXRQLKUIDYFID-JVLTXYAPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.65, ALogP 2.67, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4cc(Br)ccc4n3)CC2)cc1Cl
InChIKey: RGMLMPPJETZGOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 440.17, ALogP 4.73, HBA 4, HBD 0, PSA 23.78, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WNZHRRNVSJJMRG-BXXNOCLASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1125.26
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Cl)c2)n1
InChIKey: MXGUAAMFCPDOEZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 252.73, ALogP 3.36, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CNC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: YEVRFOQFAUPFAJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to monkey recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 628.75, ALogP 7.28, HBA 6, HBD 2, PSA 83.44, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIKey: QJZONTFPLHEGKF-KAQSQBPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 1775 nM (pChEMBL 5.75)
Descriptors: MW 522.69, ALogP 3.06, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): CN1CCN(c2ccc3nc(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)cn3n2)CC1
InChIKey: VSESOHHTOBROFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 460.41, ALogP 3.11, HBA 7, HBD 0, PSA 43.15, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(C#N)c3n2)CC1
InChIKey: VXHLHYPOHKQMNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.45, ALogP 2.85, HBA 6, HBD 0, PSA 56.8, QED 0.72
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(Br)c2)n1
InChIKey: DXNNAWYNODHJCC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.31, ALogP 5.28, HBA 5, HBD 1, PSA 85.45, QED 0.53
Compound (SMILES): COc1cccc(C(=O)Nc2nc(C)cs2)c1
InChIKey: PAGPVSQZNPBQLP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.31, ALogP 2.71, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCC(O)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: YTNQLXVWNVGYJS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]leuprorelin binding to rat anterior pituitary LHRH receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 657.78, ALogP 7.24, HBA 7, HBD 2, PSA 91.64, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3nc(Cl)ccc3n2)CC1
InChIKey: GSYFEKZSWFXBAB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 357.85, ALogP 2.71, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(Br)ccc3n2)CC1
InChIKey: OZGYKPPQUQUAJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.31, ALogP 3.43, HBA 5, HBD 0, PSA 33.01, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(I)ccc3n2)CC1
InChIKey: LAVWIAQCYKFCMG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.31, ALogP 3.27, HBA 5, HBD 0, PSA 33.01, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(N4CCOCC4)c3n2)CC1
InChIKey: UKYZTZPUJPHXDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 421.55, ALogP 2.81, HBA 7, HBD 0, PSA 45.48, QED 0.63
Compound (SMILES): COc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C
InChIKey: PBSBPEBXURPARK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 396.44, ALogP 4.53, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): COc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: PXSATUQXASGWQE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.27, ALogP 2.77, HBA 3, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1
InChIKey: LIKNBEXRGCISBC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 471.52, ALogP 4.8, HBA 6, HBD 1, PSA 81.29, QED 0.39
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)cc2n(CC)c1=O
InChIKey: FHNRQFQBRJWCQY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.66, ALogP 3.28, HBA 7, HBD 2, PSA 109.2, QED 0.35
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: URGSNTSTFBCWKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 411.42, ALogP 3.29, HBA 7, HBD 1, PSA 90.52, QED 0.49
Compound (SMILES): CCN(CC)CC[S+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: TZIRGPQGPAYVQD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 478.64, ALogP 3.51, HBA 5, HBD 2, PSA 109.77, QED 0.51
Compound (SMILES): CCN(CC)CC[S+]([O-])c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: IKZNWNKZLIJMJT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 496.63, ALogP 3.65, HBA 5, HBD 2, PSA 109.77, QED 0.49
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(CC)c1=O
InChIKey: STYKGSWLKWOKBR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.55, ALogP 2.11, HBA 7, HBD 2, PSA 118.85, QED 0.41
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: ZXNALUCCGCWLRY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 563.72, ALogP 3.92, HBA 7, HBD 2, PSA 109.2, QED 0.3
Compound (SMILES): CCN(CC)C/C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: XMMAHWVNSWYROH-VQHVLOKHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.57, ALogP 4.56, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCC2CCCNC2)ccc2c1CCCC2
InChIKey: AFWKDAQYJRMYRM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 443.57, ALogP 3.48, HBA 5, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCC2CCNC2)ccc2c1CCCC2
InChIKey: PIJOZYSVYHUJFP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 429.54, ALogP 3.09, HBA 5, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): CCN(CC)CCCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YKHYJZDNBSYSKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 476.66, ALogP 4.89, HBA 5, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C#N)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: WYMLQAIFZKYEIC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 546.65, ALogP 2.48, HBA 8, HBD 1, PSA 124.2, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: AVWBSFSALRNJKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.55, ALogP 2.02, HBA 7, HBD 2, PSA 118.85, QED 0.41
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCC2CCNCC2)ccc2c1CCCC2
InChIKey: NRQKARIDTCOQQW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.57, ALogP 3.48, HBA 5, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCC2CCCN2)ccc2c1CCCC2
InChIKey: BHDJVXNLOPBSSH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.57, ALogP 3.62, HBA 5, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): Nc1cccc2c1nc(NC(=O)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12
InChIKey: UNGYPXFMYYJLOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 396.41, ALogP 2.87, HBA 7, HBD 2, PSA 107.31, QED 0.46
Compound (SMILES): O=C(NCCCN1CCOCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: IVSHHGXLATWYOM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 516.62, ALogP 2.91, HBA 6, HBD 4, PSA 137.07, QED 0.38
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)cc2n(C)c1=O
InChIKey: SUOKLDPUHYJDKC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.58, ALogP 1.88, HBA 7, HBD 1, PSA 100.41, QED 0.44
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)cc2n(CC)c1=O
InChIKey: WMFFSBWHZODQOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.63, ALogP 2.84, HBA 7, HBD 1, PSA 100.41, QED 0.39
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIKey: JVYYPXLIZVPGAD-GHXNOFRVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.29, ALogP 3.18, HBA 6, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): COc1ccc(-n2nc3c(NC(C)=O)nc4c(N)cccc4n3c2=O)cc1
InChIKey: AJAKSDKKOWTRGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.37, ALogP 1.58, HBA 8, HBD 2, PSA 116.54, QED 0.53
Compound (SMILES): O=C(NCCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: SKNTVGOLYAJKMR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.65, ALogP 4.06, HBA 5, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): CCN(CC)CCOC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: TZULBJXWFPUTCO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.59, ALogP 3.95, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Br)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: WVCKPHZTZFNJBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.49, ALogP 2.5, HBA 7, HBD 1, PSA 100.41, QED 0.4
Compound (SMILES): CN1C(C)(C)CC(Nc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1(C)C
InChIKey: GRJIKPWOWUZNJG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 499.68, ALogP 5.13, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: IQQXLNKUMMWHMO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.5, ALogP 1.15, HBA 7, HBD 2, PSA 118.85, QED 0.47
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)s5)CC4)cc3)cc2n(C)c1=O
InChIKey: IPPJNUFPGUBGGY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.06, ALogP 2.45, HBA 8, HBD 1, PSA 100.41, QED 0.42
Compound (SMILES): CCN(CC)CC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DLHNFFSTMNJAOX-UKTHLTGXSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.61, ALogP 4.81, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CN1CCCC1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RYNPLYXLRUHYEL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.6, ALogP 3.96, HBA 5, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIKey: HXQLTRSIZRSFTR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.33, ALogP 2.49, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): CC(=O)Nc1nc2c(N)cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: KTKFGKLOHICPDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 334.34, ALogP 1.57, HBA 7, HBD 2, PSA 107.31, QED 0.54
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCOc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: ZSQIRYGBBDFTRD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.5, ALogP 0.98, HBA 8, HBD 2, PSA 128.08, QED 0.4
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KEOFEPBQPNRHDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.5, ALogP 3.99, HBA 10, HBD 2, PSA 137.29, QED 0.3
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NC2CCN(Cc3ccccc3)CC2)ccc2c1CCCC2
InChIKey: AFHQKAWVFLMXIB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.67, ALogP 5.14, HBA 5, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2ccccc12
InChIKey: CXPIFTCBANXJNX-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Pyrococcus furiosus (strain ATCC 43587 / DSM 3638 / JCM 8422 / Vc1)
UniProt: P56218
Assay: Inhibition of Pyrococcus furiosus MetAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)Nc2ccccc2)C1=O
InChIKey: JYNUREYKNAJNLW-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): CN1CCC(N2CCCC2CCNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: AZWPJUJCAJYRBJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 540.73, ALogP 4.43, HBA 6, HBD 3, PSA 101.98, QED 0.43
Compound (SMILES): O=C(CCCN1CCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: PGXQGVHNPOQAGX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.61, ALogP 3.88, HBA 5, HBD 3, PSA 115.81, QED 0.5
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: QHPCTGHAHJBCFJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.63, ALogP 4.27, HBA 5, HBD 3, PSA 115.81, QED 0.47
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: BZIYNOFERKYDGM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.59, ALogP 1.74, HBA 7, HBD 1, PSA 100.41, QED 0.46
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: XHQMRBIQONBIFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.53, ALogP 4.38, HBA 10, HBD 2, PSA 137.29, QED 0.27
Compound (SMILES): CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: SWGQDPWKPYZEEH-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.41, ALogP 4.37, HBA 3, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2
InChIKey: RRXVUYHFDBLTEL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 331.39, ALogP 3.06, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O
InChIKey: KNVMNIVKKSUNLC-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(CCSCCCCC(=O)O)C(=O)O
InChIKey: BMONDXDFXRPNKQ-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Binding affinity to human recombinant BHMT expressed in Escherichia coli using variable levels of betaine substrate by Dixon plot
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 235.3, ALogP 0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIKey: NYQXAUGPKPPXNS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 546.54, ALogP 4.72, HBA 9, HBD 1, PSA 133.66, QED 0.23
Compound (SMILES): CC(C)N1CCCC1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CPCOASVFHXAUFI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 485.65, ALogP 4.74, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CN1CCCC1CCNC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CHWSPBPQRLZHPM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 500.62, ALogP 3.67, HBA 5, HBD 4, PSA 127.84, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: KSZJPQHIPKEEMF-NXZHAISVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.4, ALogP 4.02, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): CN1CCC(CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: VLHRPPHNEVNCLA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.6, ALogP 3.82, HBA 5, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): CCN(CC)CCCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YRLASUYPZHUUFG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.65, ALogP 3.92, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): Nc1cccc2c1nc(NC(=O)C(c1ccccc1)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12
InChIKey: CVTMECIYXVPNLC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 486.54, ALogP 4.39, HBA 7, HBD 2, PSA 107.31, QED 0.35
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: FDVCPEDATCIYGY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.44, ALogP 1.43, HBA 7, HBD 2, PSA 118.85, QED 0.53
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: HGFJNKOCELSVSH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 533.67, ALogP 4.44, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DUDJCEJFMZMHHZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.68, ALogP 4.3, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: ZFMGFZJIHDSKHL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.26, ALogP 2.95, HBA 6, HBD 2, PSA 109.25, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: HAQFBGNRXYPSQF-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): CN(C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: LOTDJSIGSZFYQP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.59, ALogP 3.82, HBA 5, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cn1
InChIKey: FIYWVLDBOIJBSP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.47, ALogP 1.44, HBA 8, HBD 2, PSA 128.08, QED 0.48
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)nc1
InChIKey: HCCJJWRLOLTJKG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 455.5, ALogP 1.11, HBA 8, HBD 2, PSA 128.08, QED 0.45
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3O)o2)S1
InChIKey: OYYVWNDMOQPMGE-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.29, ALogP 3.12, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): O=C(OCc1ccccc1)c1cccnc1
InChIKey: KVYGGMBOZFWZBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 213.24, ALogP 2.44, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): O=C(Nc1cccnc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: FDIOKJLMNKSHOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.5, ALogP 3.99, HBA 10, HBD 2, PSA 137.29, QED 0.3
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCO)cc2c2nc(-c3ccco3)nn12
InChIKey: JNAFDYCCZRUJGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.38, ALogP 1.77, HBA 10, HBD 3, PSA 148.29, QED 0.4
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: AFNZSEVDWZQGKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.67, ALogP 4.99, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: UBLUOLPIUXDLLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.5, ALogP 4.52, HBA 7, HBD 0, PSA 89.57, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3O)o2)S1
InChIKey: OCDGTZUIGBFFHU-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 287.3, ALogP 2.98, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccc(OC)cn4)cc3)cc2n(C)c1=O
InChIKey: QQQVIQPNCAWTAO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.55, ALogP 1.99, HBA 8, HBD 2, PSA 128.08, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: MVZMAKPUNIWJGT-IEXUNWISSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 596.73, ALogP 3.17, HBA 6, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): CCN(CC)CCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: BQMBKJNWEINKHF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 <= 19 nM (pChEMBL 7.7210001945495605)
Descriptors: MW 458.62, ALogP 4.73, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: BDWVOWRQSIGIGX-KOSHJBKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 527.62, ALogP 3.05, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCCO)cc2c2nc(-c3ccco3)nn12
InChIKey: GFZYPXHAEKVIKQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.41, ALogP 2.16, HBA 10, HBD 3, PSA 148.29, QED 0.38
Compound (SMILES): O=C(Nc1cccnc1)Nc1nc2nn(CCO)cc2c2nc(-c3ccco3)nn12
InChIKey: FJAUCAZBRUCCMC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.38, ALogP 1.77, HBA 10, HBD 3, PSA 148.29, QED 0.4
Compound (SMILES): CC(C)N1CCC(CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: QJADDKYVLQKIJJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 485.65, ALogP 4.6, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): COc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: GTRCYAYRRCMTDF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS 21680 from adenosine A2A receptor in bovine striatal membranes
Measurement: Ki = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 515.53, ALogP 4.53, HBA 8, HBD 0, PSA 98.8, QED 0.31
Compound (SMILES): CN1CCCC1CCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: AAOMCRXLZYHHET-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.58, ALogP 3.93, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: KRCWUZIIYQCRKQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.6, ALogP 3.14, HBA 5, HBD 3, PSA 115.81, QED 0.49
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)cc21
InChIKey: DJEKAJRWTYNFPX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.65, ALogP 2.34, HBA 9, HBD 1, PSA 118.87, QED 0.37
Compound (SMILES): CN[C@@H](C)[C@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WPRPVWTQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71