lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UKJYWRYJTVYJRZ-ISULXFBGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: In vitro inhibition of [3H]NT binding to porcine striatal Neurotensin receptor 1
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1690.97
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: UAAYMUFGVDVSAW-GOSISDBHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.55, ALogP 2.67, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: UAAYMUFGVDVSAW-SFHVURJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 437.55, ALogP 2.67, HBA 8, HBD 1, PSA 92.32, QED 0.61
Compound (SMILES): CCN(CC)[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1
InChIKey: RZWNFRXLFHITKC-IBGZPJMESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 451.58, ALogP 3.2, HBA 8, HBD 1, PSA 92.32, QED 0.56
Compound (SMILES): N=C(N)Nc1ccc(Cc2ccccc2)cc1
InChIKey: XMDQDPWQAWHNDK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 225.29, ALogP 2.58, HBA 1, HBD 3, PSA 61.9, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cc2F)c1
InChIKey: UHZUYRNSOCKOAW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 461.45, ALogP 3.22, HBA 6, HBD 2, PSA 110.52, QED 0.44
Compound (SMILES): Brc1cccc(Nc2ncnc3ccncc23)c1NCCCCN1CCOCC1
InChIKey: PWJJLIRGXBNHEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 457.38, ALogP 4.06, HBA 7, HBD 2, PSA 75.2, QED 0.49
Compound (SMILES): Cc1cccc(Nc2ncnc3ccncc23)c1N
InChIKey: MVESBJXUUOGDMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 251.29, ALogP 2.66, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): Nc1c(Cl)cccc1Nc1ncnc2ccncc12
InChIKey: MSJWVFJGBQRUKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 271.71, ALogP 3, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)c1
InChIKey: QZFNOBVDHSIXMR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.45, ALogP 5.18, HBA 2, HBD 1, PSA 35.82, QED 0.74
Compound (SMILES): Nc1c(O)cccc1Nc1ncnc2ccncc12
InChIKey: PZRORGSXNABIFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 253.26, ALogP 2.06, HBA 6, HBD 3, PSA 96.95, QED 0.48
Compound (SMILES): COc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CCN3CCOCC3)c2c1
InChIKey: AMKZZDIDSQZZBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 384.52, ALogP 3.85, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])cc1Nc1cccc(C(F)(F)F)c1
InChIKey: QYQJQYVAZJNLRH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of chlorinating activity of recombinant myeloperoxidase by taurine assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.23, ALogP 4.06, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): O=C(O)c1cc(Br)ccc1Nc1cccc(C(F)(F)F)c1
InChIKey: WWTNJEXUBOVALJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of chlorinating activity of recombinant myeloperoxidase by taurine assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 360.13, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1
InChIKey: TXKIESIEWNDVGJ-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIKey: CSMSBZWRUZAKQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.03, ALogP 6.65, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): O=C(O)c1cc(Cl)ccc1Nc1cccc(C(F)(F)F)c1
InChIKey: FQNHUECUDTUXMR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of chlorinating activity of recombinant myeloperoxidase by taurine assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.68, ALogP 4.8, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IRIFESWSRQBRPW-CKWXOEDFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1092.15
Compound (SMILES): CCN[C@@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1
InChIKey: KMMAIJQUGOQJIO-QGZVFWFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 423.52, ALogP 2.47, HBA 8, HBD 2, PSA 101.11, QED 0.6
Compound (SMILES): CCN[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1
InChIKey: KMMAIJQUGOQJIO-KRWDZBQOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 423.52, ALogP 2.47, HBA 8, HBD 2, PSA 101.11, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](OC(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: KGHBKXALSJLZKK-SFHVURJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 438.53, ALogP 3.29, HBA 8, HBD 1, PSA 98.31, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3c2=O)cc1
InChIKey: BMNQZQLFLYGSKQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.42, ALogP 3.49, HBA 6, HBD 2, PSA 114.18, QED 0.44
Compound (SMILES): O=C(O)CCNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: OTZRLGGDSCXPOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 388.23, ALogP 3.42, HBA 6, HBD 3, PSA 100.03, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(C(F)(F)F)cc4)cc3c2=O)cc1
InChIKey: VTTPLBXIWFSZRK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 482.42, ALogP 3.49, HBA 6, HBD 2, PSA 114.18, QED 0.44
Compound (SMILES): Brc1cccc(Nc2ncnc3ccncc23)c1NCCCN1CCOCC1
InChIKey: LBFLLUZYNSZHHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 443.35, ALogP 3.67, HBA 7, HBD 2, PSA 75.2, QED 0.54
Compound (SMILES): CC(=O)OCN1C(=O)C(C)(C)c2cc(-c3ccc(C#N)n3C)cc(F)c21
InChIKey: HRKXUKMGCJCAPX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 355.37, ALogP 2.85, HBA 5, HBD 0, PSA 75.33, QED 0.79
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3ccc(C#CCn4ccnc4)cc3c2=O)cc1
InChIKey: XOJGZFAHUIZIPI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 384.4, ALogP 2.39, HBA 6, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2CCc1ccccc1
InChIKey: GVPWNKABXKSXGY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.46, ALogP 4.57, HBA 3, HBD 0, PSA 49.03, QED 0.66
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3ccncc23)c(N)c1
InChIKey: ACVULHIFDOOBFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 280.34, ALogP 2.42, HBA 6, HBD 2, PSA 79.96, QED 0.72
Compound (SMILES): Nc1c(F)cccc1Nc1ncnc2ccncc12
InChIKey: OXZMIHUVMWZIJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 255.26, ALogP 2.49, HBA 5, HBD 2, PSA 76.72, QED 0.69
Compound (SMILES): CN(C)c1cccc(Nc2ncnc3ccncc23)c1N
InChIKey: JTTYQDXZSZXIEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 280.34, ALogP 2.42, HBA 6, HBD 2, PSA 79.96, QED 0.72
Compound (SMILES): CCOC(=O)C1CCc2sc(NC(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)c(C#N)c2C1
InChIKey: LFYFOHALCOEGOZ-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 524.06, ALogP 4.22, HBA 7, HBD 1, PSA 116.57, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CC(c2ccc(O)cc2)CC3)c(Cl)cc1Cl
InChIKey: AQKMUQSKEAWRMT-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 578.54, ALogP 6.19, HBA 6, HBD 2, PSA 110.5, QED 0.35
Compound (SMILES): O=C(O)c1cc(F)ccc1Nc1cccc(C(F)(F)F)c1
InChIKey: YWHJFTUNRIVKID-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of chlorinating activity of recombinant myeloperoxidase by taurine assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 299.22, ALogP 4.29, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: MCVSUAXKBBAXPV-RDGDOILBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 476.57, ALogP 2.76, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): O=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WHVZIWQDQZCJNA-CKOLPEQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 546.62, ALogP -1.33, HBA 10, HBD 7, PSA 172.18, QED 0.23
Compound (SMILES): O=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WHVZIWQDQZCJNA-GTJAIGCRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 546.62, ALogP -1.33, HBA 10, HBD 7, PSA 172.18, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LWOMHJBSXPGKKS-REAJPLCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1078.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LUVWPAMEUQGOAT-CNPMHALYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human recombinant NTS1 in HEK293T cells by competitive binding assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1485.93
Compound (SMILES): COc1cccc(-c2oc3ccccc3c(=O)c2O)c1
InChIKey: GYLGASXCHFNKHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(Cl)c4)cc3c2=O)cc1
InChIKey: HQHAWMIMHSUVQD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 448.87, ALogP 3.12, HBA 6, HBD 2, PSA 114.18, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4cccc(F)c4)cc3c2=O)cc1
InChIKey: IEQLIMOSLUGHGD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 432.41, ALogP 2.61, HBA 6, HBD 2, PSA 114.18, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccccc4)cc3c2=O)cc1
InChIKey: PUJZVNVUMWERAI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 414.42, ALogP 2.47, HBA 6, HBD 2, PSA 114.18, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCCC4)cn23)c1
InChIKey: DEAKLAODOGHDJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 360.38, ALogP 5.16, HBA 4, HBD 1, PSA 42.22, QED 0.7
Compound (SMILES): COc1ccc(Nc2ncnc3ccncc23)c(N)c1
InChIKey: GCZGNAXCDDMNDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 267.29, ALogP 2.36, HBA 6, HBD 2, PSA 85.95, QED 0.71
Compound (SMILES): COc1cccc(Nc2ncnc3ccncc23)c1N
InChIKey: XWYZBBVWCBKIKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 267.29, ALogP 2.36, HBA 6, HBD 2, PSA 85.95, QED 0.71
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC(c1ccccc1)CC2
InChIKey: GYPJFXQKHORFMY-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 576.53, ALogP 5.47, HBA 6, HBD 1, PSA 99.5, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CC(c2ccc(O)cc2)CC3)c1
InChIKey: OOAJXXOTNXOXSB-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 544.1, ALogP 5.53, HBA 6, HBD 2, PSA 110.5, QED 0.41
Compound (SMILES): O=C(O)c1cccc(Nc2cccc(C(F)(F)F)c2)c1C(=O)O
InChIKey: POLWGJXZXDZMQJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of chlorinating activity of recombinant myeloperoxidase by taurine assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.24, ALogP 3.85, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1C[C@H](O)CO1
InChIKey: HQINFIWNVUIGOE-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.97, ALogP 2, HBA 8, HBD 3, PSA 111.93, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1
InChIKey: GYOWORZEZSLHIN-NATPVWCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 956.16, ALogP 3, HBA 9, HBD 8, PSA 248.16, QED 0.05
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FJQPCZJPOCTEEK-QGZVFWFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.65
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: ICWUXDJBFYYDHU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 380.45, ALogP 2.88, HBA 7, HBD 1, PSA 89.08, QED 0.73
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: FJQPCZJPOCTEEK-KRWDZBQOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.65
Compound (SMILES): CCc1ccc2c(c1)NC(=O)/C2=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VUTZKKVIVKWHMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 344.4, ALogP 1.66, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cc(Br)ccc32)cc1
InChIKey: DEIHGERUGZDCOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc([N+](=O)[O-])c32)cc1
InChIKey: MDLCRDRHMKWDSB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.34, ALogP 1.01, HBA 7, HBD 3, PSA 156.79, QED 0.54
Compound (SMILES): CC(C)(C)C1CCC(N2CCC(C(=O)NCc3ccccc3)(c3ccc(F)cc3)CC2)CC1
InChIKey: MAJKNOPXHKINDO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.64, ALogP 6.08, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(C)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: KEGRYTBKXIEUKX-BNNBOEQISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.62, ALogP 1.5, HBA 10, HBD 2, PSA 125.84, QED 0.41
Compound (SMILES): CC(C)(C)C1CCC(N2CCC(C(=O)NCc3ccccc3)(c3ccccc3F)CC2)CC1
InChIKey: POPQHMZLMOVMIG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.64, ALogP 6.08, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: LYFBDMFXIXDJSD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.48, ALogP 4.57, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): COCCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: VGXCATLWCWFSPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 446.5, ALogP 4.96, HBA 6, HBD 1, PSA 78.91, QED 0.37
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(c3ccccc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: PYIDSIPCQXSXQX-XBMOYTETSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 592.69, ALogP 3.07, HBA 10, HBD 2, PSA 125.84, QED 0.39
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCO)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: GLCMDXVOFNDXMC-DISLKRJHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 547.65, ALogP 2.35, HBA 10, HBD 3, PSA 142.83, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC(F)(F)F)cccc4c3)c2cc1OC
InChIKey: RBZINWUMPZNWCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 456.42, ALogP 5.49, HBA 5, HBD 1, PSA 69.68, QED 0.42
Compound (SMILES): CCN/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NCHYTWNAUIQXAH-ZYPCNODZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.54, ALogP 1.86, HBA 9, HBD 3, PSA 131.39, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCCC5)cccc4c3)c2cc1OC
InChIKey: KEGATCOFPMKYRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.52, ALogP 5.87, HBA 5, HBD 1, PSA 69.68, QED 0.4
Compound (SMILES): CCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: YHYJQEMFCWJMSJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 416.48, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5(C)CC5)cccc4c3)c2cc1OC
InChIKey: IZZAJZCFAZXNDC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCC5)cccc4c3)c2cc1OC
InChIKey: BYYYCNUDMZSOGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(O)c23)C1(C)C
InChIKey: BRXJBOGZEFKWPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CCN1CCOCC1
InChIKey: LXIGKLBRCLUENK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.52, ALogP 3.85, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(S(C)(=O)=O)ccc23)C1(C)C
InChIKey: SSCUOGWLEYLSCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 417.57, ALogP 4.34, HBA 5, HBD 0, PSA 65.37, QED 0.68
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(C(F)(F)F)ccc23)C1(C)C
InChIKey: JENDDWCJIPEZSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 407.48, ALogP 5.95, HBA 3, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C/c1ccc(Cl)cc1
InChIKey: ABZKRIMFSCMKFI-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 321.81, ALogP 3.69, HBA 5, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]21
InChIKey: YGMIBVIKXJJQQJ-MSOSQAFRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccc2)cc1)C(C)(C)C
InChIKey: YTZHTFNJXKMQQR-LLCAVZNQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 706.88, ALogP 5.49, HBA 7, HBD 5, PSA 140.23, QED 0.11
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C
InChIKey: IQPCACJONKIPLG-IBHRRMRLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 707.87, ALogP 4.88, HBA 8, HBD 5, PSA 153.12, QED 0.12
Compound (SMILES): Cc1ccccc1NC(=O)c1nc2ccccc2n2cncc12
InChIKey: ADMMNZYDYDNHGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 302.34, ALogP 3.44, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1Br)c1nc2ccccc2n2cncc12
InChIKey: VDPZSOYLNDSZPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.21, ALogP 3.9, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: WZAQPWKZSBDCHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.42, ALogP 1.71, HBA 7, HBD 3, PSA 126.54, QED 0.6
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: VVJVXBGHOZRDRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 509.54, ALogP 2.05, HBA 8, HBD 4, PSA 161.21, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3cccc(CO)c32)cc1
InChIKey: HFXOIGRMVJOTRY-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.38, ALogP 1.23, HBA 5, HBD 4, PSA 121.52, QED 0.62
Compound (SMILES): CCOC(=O)c1cccc2c1/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: TWRINNPUKAHNGL-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.42, ALogP 1.92, HBA 6, HBD 3, PSA 127.59, QED 0.53
Compound (SMILES): CC(C)C1CCC(N2CCC(C(=O)NCc3ccccc3)(c3ccc(F)cc3)CC2)CC1
InChIKey: LIOQJRGSJFWIQR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.62, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC(C)(C)C1CCC(N2CCC(C(=O)NCc3ccccc3)(c3ccccc3)CC2)CC1
InChIKey: QNNACMRRKWSCAS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 432.65, ALogP 5.94, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC(C)C1CCC(N2CCC(C(=O)NCc3ccccc3)(c3ccccc3F)CC2)CC1
InChIKey: QTHLOHJIIIDSDF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 436.62, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)C)cccc4c3)c2cc1OC
InChIKey: REKQXOMQYIHNKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 416.48, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)(C)C)cccc4c3)c2cc1OC
InChIKey: BVNOQDUIZJMQNL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.5, ALogP 5.73, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(C3CCN(C)CC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: AAISIAHCALLSAM-XBMOYTETSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 613.75, ALogP 1.96, HBA 11, HBD 2, PSA 129.08, QED 0.35
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(C3CCCCC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: ULLYDNVXDPYQCG-XBMOYTETSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 598.74, ALogP 3.2, HBA 10, HBD 2, PSA 125.84, QED 0.36
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(Cc3ccccc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: FPIGMPPQILOCMO-SBHFYECFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 606.72, ALogP 3.07, HBA 10, HBD 2, PSA 125.84, QED 0.37
Compound (SMILES): CCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: BEVPJXUTHBNTLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.45, ALogP 4.95, HBA 5, HBD 1, PSA 69.68, QED 0.49
Compound (SMILES): CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](O)C[C@]2(C)[C@@H](O)CC[C@@H]12)CC
InChIKey: HJVFYUFFKRPYJG-JCCOODGJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.56, ALogP 2.02, HBA 8, HBD 3, PSA 116.53, QED 0.42
Compound (SMILES): COc1cccc(COc2nc(N)nc3[nH]cnc23)c1
InChIKey: VMADRKOVJJNYIX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 13521.6 nM (pChEMBL 4.869999885559082)
Descriptors: MW 271.28, ALogP 1.52, HBA 6, HBD 2, PSA 98.94, QED 0.75
Compound (SMILES): CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12)CC
InChIKey: VEFNHRBALMOEDS-DROVPKGLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 503.59, ALogP 2.59, HBA 9, HBD 2, PSA 122.6, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cc(C(C)(C)C)on5)cccc4c3)c2cc1OC
InChIKey: ZWQPZFHCKLZVGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 497.55, ALogP 6.74, HBA 7, HBD 1, PSA 95.71, QED 0.28
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC
InChIKey: ZATGFXTWDKIEKC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.46, ALogP 5.09, HBA 5, HBD 1, PSA 69.68, QED 0.48
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cc(O)ccc23)C1(C)C
InChIKey: YKPXWJVHLHTGOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.49, ALogP 3.54, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccc(O)cc23)C1(C)C
InChIKey: KPXCICWDVOJCEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 370.49, ALogP 3.54, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Br)ccc23)C1(C)C
InChIKey: KGRNLURBZOQGDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 418.38, ALogP 5.7, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): Cc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: ACYBOEVFMUHYEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.1479 nM (pChEMBL 9.829999923706055)
Descriptors: MW 353.51, ALogP 5.24, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Cl)ccc23)C1(C)C
InChIKey: DTYTWKJDMYXMFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 373.92, ALogP 5.59, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C/c1cccc([N+](=O)[O-])c1
InChIKey: ROICXAVNWHDJPT-JXMROGBWSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.37, ALogP 2.94, HBA 7, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3nccs3)NC2=O)cc1
InChIKey: VFGDMNZKSPCGCZ-DHZHZOJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 317.4, ALogP 3.04, HBA 6, HBD 1, PSA 63.58, QED 0.88
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
InChIKey: GSVWPONNFJXHJL-IOCBBESTSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.34, ALogP 2.84, HBA 3, HBD 0, PSA 38.83, QED 0.38
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(OCc2cnc(Cl)s2)cc1)C(C)(C)C
InChIKey: NHJQEOOHAHPQLQ-QKKKBVRASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 778.37, ALogP 5.51, HBA 10, HBD 5, PSA 162.35, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(I)cc1)C(C)(C)C
InChIKey: FMVYXOHREPTXHX-LCNNHFSHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 756.68, ALogP 4.42, HBA 7, HBD 5, PSA 140.23, QED 0.13
Compound (SMILES): CC(C)(CO)CNC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: ZOVGOJSKGVLAJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.5, ALogP 0.85, HBA 7, HBD 5, PSA 162.98, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(CCc4ccc(O)cc4)c32)cc1
InChIKey: CGNWASVANOQBPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.49, ALogP 2.59, HBA 6, HBD 4, PSA 133.88, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(-c4cc[nH]n4)c32)cc1
InChIKey: YEDNTONGWZREGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.41, ALogP 1.49, HBA 6, HBD 4, PSA 142.33, QED 0.51
Compound (SMILES): CC(C)C1CCC(N2CCC(C(N)=O)(c3ccccc3)CC2)CC1
InChIKey: VDYFCXBEFJDRLQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.5, ALogP 3.72, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CC(O)CO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: FMJRGRDZLSKVGR-OENMVDEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.59, ALogP 0.54, HBA 11, HBD 4, PSA 163.06, QED 0.27
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: HFLGPAUKVFOIOT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 388.42, ALogP 4.56, HBA 5, HBD 1, PSA 69.68, QED 0.54
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCC#N)Cc2ccccc2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: MOOGMWKXSAZXJC-XBMOYTETSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 590.67, ALogP 3.67, HBA 10, HBD 2, PSA 146.39, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC5CC5)cccc4c3)c2cc1OC
InChIKey: LFDJFILTWUNEEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.49, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.43
Compound (SMILES): Cc1cccc(COc2nc(N)nc3nc[nH]c23)c1
InChIKey: WSSNDTDMMVLPHS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 208.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 255.28, ALogP 1.82, HBA 5, HBD 2, PSA 89.71, QED 0.74
Compound (SMILES): Nc1nc(OCc2cccc(Cl)c2)c2nc[nH]c2n1
InChIKey: VUQKCWOEARWBLF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 178.8 nM (pChEMBL 6.75)
Descriptors: MW 275.7, ALogP 2.17, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cc(C)no5)cccc4c3)c2cc1OC
InChIKey: PEVWUDKTVWGCGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.47, ALogP 5.75, HBA 7, HBD 1, PSA 95.71, QED 0.35
Compound (SMILES): Nc1nc(OCc2ccccc2)c2nc[nH]c2n1
InChIKey: KRWMERLEINMZFT-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 241.25, ALogP 1.51, HBA 5, HBD 2, PSA 89.71, QED 0.73