lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C)n2)c1
InChIKey: AKCGNQRHTCXVRF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 226.28, ALogP 2.95, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCCC[C@]12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: BLNDUDURVVLSLJ-GOSISDBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.37, ALogP 4.26, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: FTEBGBCQCYMDPH-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.24, ALogP 4.59, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CCCC[C@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: FTEBGBCQCYMDPH-QGZVFWFLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 4023 nM (pChEMBL 5.389999866485596)
Descriptors: MW 335.24, ALogP 4.59, HBA 2, HBD 1, PSA 37.3, QED 0.88
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), Homo sapiens
UniProt: P30968
Assay: Inhibition of LHRH-stimulated arachidonic acid release in CHO cells expressing human LHRH receptor
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 657.78, ALogP 7.24, HBA 7, HBD 2, PSA 91.64, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=S)Nc1cccc(C#N)c1)C(=O)N[C@H]1CCOC1O
InChIKey: ODGLFEDJZDZREA-GIIGEWEBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.48, ALogP 1.48, HBA 5, HBD 4, PSA 106.41, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3nc(Cl)ccc3n2)CC1
InChIKey: GSYFEKZSWFXBAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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(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 = 800 nM (pChEMBL 6.099999904632568)
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(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 = 0.33 nM (pChEMBL 9.479999542236328)
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(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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 421.55, ALogP 2.81, HBA 7, HBD 0, PSA 45.48, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: XBKLTZBZGSHVNH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 580.09, ALogP 8.59, HBA 3, HBD 1, PSA 56.13, QED 0.3
Compound (SMILES): COc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C
InChIKey: PBSBPEBXURPARK-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 396.44, ALogP 4.53, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): O=C1Nc2ccccc2/C1=N\c1ccc(Cl)cc1
InChIKey: CPOOLXVTWFEFNO-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human GAL3
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 256.69, ALogP 3.41, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): COc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: PXSATUQXASGWQE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 2.77, HBA 3, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: UUUCKSPURQXDKV-FWEHEUNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 557.65, ALogP 1.32, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCc2ccncc2)ccc2c1CCCC2
InChIKey: JHYUCKZDTDDZKD-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 437.52, ALogP 4.07, HBA 5, HBD 3, PSA 108.39, QED 0.51
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCc2ccccn2)ccc2c1CCCC2
InChIKey: ZBSXTMKDEPZBFP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.55, ALogP 4.11, HBA 5, HBD 3, PSA 108.39, QED 0.48
Compound (SMILES): CCN(CC)CCCNc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: SIUVUWJGPMLSNL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.06, ALogP 4.86, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCN(CC)CCCNc1cc(C)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: SBCYYARRPMFCGH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.64, ALogP 4.52, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1
InChIKey: LIKNBEXRGCISBC-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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 471.52, ALogP 4.8, HBA 6, HBD 1, PSA 81.29, QED 0.39
Compound (SMILES): CN(C)CCSc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: PYHCWGYQUDDIIH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.57, ALogP 3.86, HBA 5, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CN(C)CCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: AJLSRHGZNWABFF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.58, ALogP 3.72, HBA 5, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): CN(C)CC[S+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: PFULAOVALXOQPV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 450.58, ALogP 2.73, HBA 5, HBD 2, PSA 109.77, QED 0.6
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 553.66, ALogP 3.28, HBA 7, HBD 2, PSA 109.2, QED 0.35
Compound (SMILES): CN1CCN(C/C=C/c2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: CFDDYAKTYCLXPH-RMKNXTFCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 <= 18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 469.61, ALogP 3.33, HBA 5, HBD 2, PSA 89.95, QED 0.65
Compound (SMILES): CCN(CC)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: GKLFXULRKHHGON-FMIVXFBMSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.58, ALogP 4.42, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SJJQQBJUOIMODQ-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 535.65, ALogP 0.85, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCc2ccncc2)ccc2c1CCCC2
InChIKey: LTFPSAWQPYPKAZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.55, ALogP 4.11, HBA 5, HBD 3, PSA 108.39, QED 0.48
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2=O)ccc2c1CCCC2
InChIKey: APUWJHNYSRMDBE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.58, ALogP 3.49, HBA 5, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: URGSNTSTFBCWKA-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 = 3585 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.42, ALogP 3.29, HBA 7, HBD 1, PSA 90.52, QED 0.49
Compound (SMILES): O=C(Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1
InChIKey: CWZZNUIDUXUNFR-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 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 516.52, ALogP 4.71, HBA 8, HBD 1, PSA 124.43, QED 0.25
Compound (SMILES): CCN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12
InChIKey: MRJAJLNTQWENGC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.93, ALogP 5.15, HBA 4, HBD 1, PSA 57.95, QED 0.44
Compound (SMILES): CN(C)CCOCCc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12
InChIKey: LUEVEHTZMJITHX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 438.96, ALogP 4.78, HBA 5, HBD 1, PSA 67.18, QED 0.36
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.57, ALogP 4.56, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CCN(C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: NFNFHMCFIUZLNJ-DHZHZOJOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.55, ALogP 4.03, HBA 4, HBD 2, PSA 86.71, QED 0.66
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.54, ALogP 3.09, HBA 5, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): CCN(CC)CCCNc1cccc(F)c1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: USNQCLRFZWXCKB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.6, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CWYATQDJBLLOFT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.6, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: BMJWGPQATNXASR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 500.62, ALogP 3.67, HBA 5, HBD 4, PSA 127.84, QED 0.44
Compound (SMILES): CN(C)CC[S+]([O-])c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: IDVINZZUXTXJBD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.57, ALogP 2.87, HBA 5, HBD 2, PSA 109.77, QED 0.58
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 467.55, ALogP 2.02, HBA 7, HBD 2, PSA 118.85, QED 0.41
Compound (SMILES): CN(C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)CCO
InChIKey: JCYHJGUWBFKOMS-RMKNXTFCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.55, ALogP 3, HBA 5, HBD 3, PSA 106.94, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(F)cc(F)c3O)s2)S1
InChIKey: NRUOQMAAFHGBEE-WZUFQYTHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 339.34, ALogP 3.72, HBA 5, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)c1cc2cc(O)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: BBRSCGBAIAKATH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.17, ALogP 4.4, HBA 3, HBD 2, PSA 62.46, QED 0.75
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 443.57, ALogP 3.62, HBA 5, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): CC1=CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)O)c21
InChIKey: OCRFJQHVDVDJIO-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 361.39, ALogP 3.67, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2)ccc2c1CCCC2
InChIKey: WQHQOGQLWFIVAO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.38, ALogP 3.2, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): Nc1cccc2c1nc(NC(=O)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12
InChIKey: UNGYPXFMYYJLOR-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 396.41, ALogP 2.87, HBA 7, HBD 2, PSA 107.31, QED 0.46
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: VCEPPNSBQSPVQM-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 502.59, ALogP 2.52, HBA 6, HBD 4, PSA 137.07, QED 0.44
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.29, ALogP 3.18, HBA 6, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: BHFPIPOWNHCUDR-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 331.37, ALogP 3.13, HBA 5, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIKey: WDMUMCYYKPXDEM-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.36, ALogP 3.05, HBA 7, HBD 2, PSA 105.61, QED 0.38
Compound (SMILES): NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: UUUCKSPURQXDKV-YIPNQBBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 557.65, ALogP 1.32, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): CN(C)Cc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12
InChIKey: QWPLFZWMOLKQEI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.88, ALogP 4.72, HBA 4, HBD 1, PSA 57.95, QED 0.53
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCC(N3CCCCC3)CC2)ccc2c1CCCC2
InChIKey: RMTMVSAWPQDVLL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.76, ALogP 4.82, HBA 6, HBD 3, PSA 101.98, QED 0.36
Compound (SMILES): C[C@H]1CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)O)c21
InChIKey: KZALYMKORCVHMR-NSHDSACASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.41, ALogP 3.76, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): COc1ccc(-n2nc3c(NC(C)=O)nc4c(N)cccc4n3c2=O)cc1
InChIKey: AJAKSDKKOWTRGD-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 = 1100 nM (pChEMBL 5.960000038146973)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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(F)cc5F)CC4)cc3)cc2n(C)c1=O
InChIKey: JIWPLUAJEDDMGO-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 529.57, ALogP 2.02, HBA 7, HBD 1, PSA 100.41, QED 0.43
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 572.49, ALogP 2.5, HBA 7, HBD 1, PSA 100.41, QED 0.4
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc4c(c3)OCO4)o2)S1
InChIKey: OBARDFKYNXOLOA-MLPAPPSSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.31, ALogP 3, HBA 6, HBD 1, PSA 77.77, QED 0.86
Compound (SMILES): CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: FZTXBRKPIRTQCY-QEGDFHJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 653.82, ALogP 3.8, HBA 6, HBD 4, PSA 136.71, QED 0.2
Compound (SMILES): CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIKey: OXNIXFINCUNSFG-BECIOFCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 667.85, ALogP 4.19, HBA 6, HBD 4, PSA 136.71, QED 0.18
Compound (SMILES): CCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIKey: SRYUGNXSYKZULC-JDRBWAEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 681.88, ALogP 4.58, HBA 6, HBD 4, PSA 136.71, QED 0.16
Compound (SMILES): CC(C)CNC(=O)[C@H](CCO)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: DGZGORIQGMCMGV-BECIOFCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 683.85, ALogP 3.17, HBA 7, HBD 5, PSA 156.94, QED 0.15
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 <= 4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 499.68, ALogP 5.13, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): COc1ccc(-n2nc3c(NC(C)=O)nc4ccccc4n3c2=O)cc1
InChIKey: DHZCLDQSLBMBBL-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 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 349.35, ALogP 2, HBA 7, HBD 1, PSA 90.52, QED 0.61
Compound (SMILES): CCN(CC)CCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YAGUTTXULHSLEC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 462.64, ALogP 4.5, HBA 5, HBD 2, PSA 86.71, 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.61, ALogP 4.81, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CCN(CC)CCC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: NMAZHERCXXOERD-AWNIVKPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.64, ALogP 5.2, HBA 4, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): N#Cc1ccc(O)c(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c1
InChIKey: NPCCZSIFYWKTIW-MLPAPPSSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.31, ALogP 2.85, HBA 6, HBD 2, PSA 103.33, QED 0.83
Compound (SMILES): CCN(CC)CCCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DPRJLBFCINVSSP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 472.65, ALogP 5.12, HBA 4, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): CN(C)CCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: UZIJLYDOBZBSGH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.54, ALogP 3.56, HBA 4, HBD 2, PSA 86.71, QED 0.69
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.33, ALogP 2.49, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIKey: ORCGTMODRHXXRZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.36, ALogP 2.8, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIKey: BUWBVEJQFXVJCT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.36, ALogP 2.75, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): CC(=O)Nc1nc2c(N)cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: KTKFGKLOHICPDE-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 = 1 nM (pChEMBL 9)
Descriptors: MW 334.34, ALogP 1.57, HBA 7, HBD 2, PSA 107.31, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1cccc(C(=O)O)c1
InChIKey: GTOHPDRFIIYBBJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 480.33, ALogP 6.63, HBA 3, HBD 1, PSA 51.46, QED 0.34
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: PBVCAJNWNZOHDS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 473.6, ALogP 3.73, HBA 5, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): CCN(CC)CCCC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: LUWZTQWBLZBDQU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 487.62, ALogP 4.12, HBA 5, HBD 3, PSA 115.81, QED 0.44
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCOc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: ZSQIRYGBBDFTRD-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 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.5, ALogP 0.98, HBA 8, HBD 2, PSA 128.08, QED 0.4
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3)o2)S1
InChIKey: JDXZYRMTBWZRKH-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 287.3, ALogP 2.98, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): CC(/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1
InChIKey: YGCWKCNJSBGPQP-SEYXRHQNSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.59, ALogP 4.56, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): CC(/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1
InChIKey: ZEYSIAGZLAHZDH-HJWRWDBZSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.58, ALogP 4.7, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(OC(F)(F)F)ccc3O)o2)S1
InChIKey: SBGSKEOYYYCTJW-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 371.29, ALogP 3.87, HBA 6, HBD 2, PSA 88.77, QED 0.8
Compound (SMILES): Cc1ccc(O)c(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c1
InChIKey: CMZIHVRMPLWUAZ-QPEQYQDCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 301.32, ALogP 3.28, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(O)ccc3O)o2)S1
InChIKey: VCBZVSWEFHPAJX-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 303.3, ALogP 2.68, HBA 6, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): CCN(CC)CC1CC1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: TUAIGDMLWFUGBM-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 474.6, ALogP 4.65, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): CN(C)CC1CC1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RQPHHSMTRPXWJL-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 446.54, ALogP 3.87, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KEOFEPBQPNRHDK-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 495.5, ALogP 3.99, HBA 10, HBD 2, PSA 137.29, QED 0.3
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FNDQFOCGSSQYSF-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KEZWZCZPOVYKBN-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIKey: XEGVCTLTXFUGRJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 583.65, ALogP 7.1, HBA 4, HBD 1, PSA 66.06, QED 0.25
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 <= 4500 nM (pChEMBL 5.3470001220703125)
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: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of AP1
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), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor by guinea pig ileum assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 493.59, ALogP 1.74, HBA 7, HBD 1, PSA 100.41, QED 0.46
Compound (SMILES): CCN(CC)C(C)/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: VTQLLWQJNSFYDS-PFONDFGASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.61, ALogP 4.81, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CCN(CC)C(C)/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: SVEYIEQULKKJJJ-KHPPLWFESA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.6, ALogP 4.95, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3O)o2)S1
InChIKey: LHLYMMBFSIKWMS-WDZFZDKYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.29, ALogP 2.88, HBA 7, HBD 2, PSA 122.68, QED 0.5
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3O)o2)S1
InChIKey: AEGDYADXTPTSAK-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.31, ALogP 2.67, HBA 6, HBD 3, PSA 116.84, QED 0.74
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: XHQMRBIQONBIFX-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 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: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 465.41, ALogP 4.37, HBA 3, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC/N=C(/C)S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: GJAQQMZSKNATJW-LXIYAGRQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-tagged SIRT1 (unknown origin) by HPLC assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2149.58
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: QTYFABXBYBNUEU-MLCQCVOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 507.59, ALogP 0.59, HBA 6, HBD 4, PSA 159.06, QED 0.41
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
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
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: Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 235.3, ALogP 0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51