lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)CP(=O)(O)O
InChIKey: MBKDYNNUVRNNRF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 176, ALogP -0.7, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CCC1
InChIKey: KSEGDIRBEZZWAZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 424.48, ALogP 2.61, HBA 7, HBD 3, PSA 112.79, QED 0.59
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCSCC2C(=O)NO)cc1
InChIKey: UFYJMKIWYONTIU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.48, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CCC2C(=O)NO)cc1
InChIKey: JVVFIHLIADCISB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 467.54, ALogP 1.59, HBA 7, HBD 2, PSA 125.48, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCNCCC2C(=O)NO)cc1
InChIKey: FYYONZZUDPFMJO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.43, ALogP -0.05, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CC1
InChIKey: RCJFTOFXRXUNDJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 410.46, ALogP 2.22, HBA 7, HBD 3, PSA 112.79, QED 0.61
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)CCC)CC2C(=O)NO)cc1
InChIKey: LVVFBDASYOIWFN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.57, ALogP 0.4, HBA 7, HBD 2, PSA 133.32, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCS(=O)(=O)CC2C(=O)NO)cc1
InChIKey: KEEWWGMUNANVLU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.48, ALogP -0.23, HBA 7, HBD 2, PSA 130.08, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C)CCC2C(=O)NO)cc1
InChIKey: UNINFAIJOLFFHN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.45, ALogP 0.29, HBA 6, HBD 2, PSA 99.18, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(CC)CCC2C(=O)NO)cc1
InChIKey: KJFHTZIVTSKATM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 395.48, ALogP 0.68, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: GPEOXJGBWGMANI-WOVMCDHWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 602.48, ALogP 5.31, HBA 7, HBD 2, PSA 96.45, QED 0.36
Compound (SMILES): CN(C)c1nc(NC2CCC(NC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: NTZDCPIPBYWRFF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 552.4, ALogP 5.51, HBA 6, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): CN(C)c1nc(NCC2CCC(CN(C)S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: KZRCWZJRCYMXFF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 630.53, ALogP 5.9, HBA 7, HBD 1, PSA 87.66, QED 0.32
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: QUAZWCZRNVNLQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Effective concentration against human Cannabinoid receptor 1 (hCB1)
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.77, ALogP 7.83, HBA 3, HBD 0, PSA 45.91, QED 0.3
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: UGTJLUOFSLGNDT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 566.47, ALogP 6.37, HBA 6, HBD 2, PSA 62.31, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: AXPBXFSDSKBQDG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.56, ALogP 1.56, HBA 7, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(F)cc12
InChIKey: UFBLPBWRPPLNJN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 220.29, ALogP 2.8, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: DOQXGQVRPIRXJG-RRPNLBNLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration determined against melanocortin-3 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.15, ALogP 2.8, HBA 6, HBD 3, PSA 110.85, QED 0.37
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: VLUNLEWDGMQENF-XZWHSSHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration determined against melanocortin-4 receptor
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 650.25, ALogP 3.61, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): CS(=O)(=O)N(CCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIKey: SLQLDOVHTAKIPG-WUFINQPMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration determined against melanocortin-3 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.22, ALogP 2.16, HBA 7, HBD 3, PSA 128.08, QED 0.31
Compound (SMILES): CCCN(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: XMTYQIRCWZBVAL-URLMMPGGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration determined against melanocortin-3 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.23, ALogP 3.61, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): CN(C)c1nc(NC2CCC(CNCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: ODLVSMAEEPBMLK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 552.44, ALogP 6.12, HBA 6, HBD 2, PSA 62.31, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: LCOIAYJMPKXARU-VAWYXSNFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.82, ALogP 5.05, HBA 3, HBD 3, PSA 66.05, QED 0.21
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(OC)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: WWNFTWQWDJRMQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(OC)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AHJHSANRNGKAFS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Adenosine A1 receptor labeled by [3H]CPX in membranes prepared from Chinese hamster ovary cells
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CN(Cc1ccc(Br)cc1OC(F)(F)F)CC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1
InChIKey: KSWFHJFVFLWBLC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 580.49, ALogP 6.71, HBA 6, HBD 1, PSA 53.52, QED 0.3
Compound (SMILES): CN(C)c1nc(NC2CCC(CNC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: INNDGUNGHHCVFO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 566.42, ALogP 5.76, HBA 6, HBD 2, PSA 79.38, QED 0.38
Compound (SMILES): CN(C)c1nc(NC2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: AUHFSEIMAYONHH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.42, ALogP 4.62, HBA 7, HBD 1, PSA 87.66, QED 0.46
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: KENQBAJESGJICP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 580.45, ALogP 6.01, HBA 6, HBD 2, PSA 79.38, QED 0.34
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: XQQYSNIMBGWIEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Effective concentration against human Cannabinoid receptor 1 (hCB1)
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.75, ALogP 8.1, HBA 3, HBD 0, PSA 45.91, QED 0.28
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: LDCMGLYXOOMRFQ-IYBDPMFKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 588.45, ALogP 5.06, HBA 7, HBD 2, PSA 96.45, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5C)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HVVIGJWBRVNGNX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(C)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: MTTFKOZHQXOLAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(F)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HLXHEVMIMZKUPG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(C(F)(F)F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KMXQQWMQGPWGFW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(OC)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: QILHXEYZDONICH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LKWRGPUPPVWOTK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(C)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RAYVCIZUKXEHDM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5OC)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: JNJWKLSCJORTLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5Cl)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: XCOCGDNIRZYJDL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(C#N)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LHHFHCIWESVLMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.54, ALogP 3.87, HBA 10, HBD 1, PSA 144.62, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5C(F)(F)F)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RZLNRVRBNKCEQR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(Cl)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: UIFULPIWDUCSCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(C)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: OIOHCERAXJETSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5C)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: IYTGEKISEKLURT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(C(F)(F)F)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RRCWLVRYHSAAPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5OC)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: FAJOBWITFHEMMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(Cl)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: NPHDEJSDZKQEKG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5F)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: IHLGTHQZIHOELI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(C(F)(F)F)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: NANDHAUMIKXADP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): COc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: VWKLNUPRXXIKKE-WMZOPIPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125]RTI35 from human DAT expressed in canine kidney cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 315.44, ALogP 3.52, HBA 4, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: YLQFFYJKBKUKLF-WMZOPIPTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 299.44, ALogP 3.82, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)Cc1nc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)nc1O
InChIKey: RPSREAHMBSYUSD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 533.68, ALogP 6.61, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(C(F)(F)F)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: SEEWEGGTAWVJKR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(C#N)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HOUSHONDWSCQEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.54, ALogP 3.87, HBA 10, HBD 1, PSA 144.62, QED 0.31
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YYNCXEIEPLRPCR-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 586.69, ALogP 1.88, HBA 7, HBD 4, PSA 151.06, QED 0.24
Compound (SMILES): NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JZSLBNUKUIAYPN-LJWNLINESA-N
Target: Mu-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 586.69, ALogP 0.7, HBA 7, HBD 6, PSA 179.88, QED 0.1
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Cn1nnc(-c2ccc3nc(-c4ccc(CN5CCC(n6c(O)nc7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)n1
InChIKey: CTMFNTMZZCWIHH-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.7, ALogP 6.05, HBA 10, HBD 1, PSA 110.67, QED 0.25
Compound (SMILES): Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(O)nc7ccccc76)CC5)cc4)nc3c2)n1
InChIKey: IJORQFLBQKXKHJ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.7, ALogP 6.05, HBA 10, HBD 1, PSA 110.67, QED 0.25
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1
InChIKey: UEJWBQCBMLOKJQ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 551.65, ALogP 6.32, HBA 6, HBD 2, PSA 95.49, QED 0.26
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(F)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YUSPEUJNXAIUCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): Oc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1Cc1ccccc1
InChIKey: UYMMZCJEAFAEMD-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.69, ALogP 7, HBA 7, HBD 2, PSA 87.3, QED 0.22
Compound (SMILES): O=c1[nH]c(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cc1ccc(O)cc1
InChIKey: WUKJMTIZYFCXHS-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 583.69, ALogP 5.88, HBA 6, HBD 3, PSA 107.01, QED 0.22
Compound (SMILES): CCC(C)c1nc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)nc1O
InChIKey: ILSSGVAAXSWLME-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.68, ALogP 6.92, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(F)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LHMYROXNDKDUQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: OGDLQAXDJMXJMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Effective concentration against human Cannabinoid receptor 1 (hCB1)
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.82, ALogP 7.98, HBA 3, HBD 1, PSA 51.22, QED 0.26
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity for cannabinoid receptor 2
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): N=C(CC(O)COc1ccccc1-c1ccccc1)N1CCCCC1
InChIKey: HSVZQQYIMKLNLN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.45, ALogP 3.95, HBA 3, HBD 2, PSA 56.55, QED 0.62
Compound (SMILES): CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-XIFFEERXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1
InChIKey: JHOTYHDSLIUKCJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 504.37, ALogP 4.13, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: XWQCEKPUKCEUCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Effective concentration against human Cannabinoid receptor 1 (hCB1)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 561.84, ALogP 8.37, HBA 3, HBD 1, PSA 51.22, QED 0.24
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12
InChIKey: FAIMGWSOSCFGRU-IYBDPMFKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.48, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): Oc1ccc2oc3ncc(Cl)c(-c4ccccc4)c3c2c1
InChIKey: ZIQWKLHPPBMFJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.73, ALogP 5.01, HBA 3, HBD 1, PSA 46.26, QED 0.54
Compound (SMILES): CC(C)(N)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIKey: CBJJSCYIXJYEAW-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.44, ALogP 5.16, HBA 3, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12
InChIKey: WNFJTGITKNIPNM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): Oc1ccc2oc3ncc(Br)c(-c4ccccc4)c3c2c1
InChIKey: ALIOQXGVNHUSRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 340.18, ALogP 5.12, HBA 3, HBD 1, PSA 46.26, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1
InChIKey: JFNKXGOEOQCXDM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.51, ALogP 2.78, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: BBOBQBOYMRDFSY-GADTUSCJSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1D adrenergic receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 608.74, ALogP 6.43, HBA 7, HBD 2, PSA 117.3, QED 0.12
Compound (SMILES): CN(C)c1nc(NC2CCC(NCc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: PUTAQVRRQAPAQX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.41, ALogP 5.87, HBA 6, HBD 2, PSA 62.31, QED 0.39
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.5, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): O=c1cnc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]1
InChIKey: KUIOUPFLVCDGMI-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.57, ALogP 4.58, HBA 5, HBD 2, PSA 86.78, QED 0.39
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C(=C2CCCCC2)c2c[nH]cn2)c1
InChIKey: MTZVJHSZYMWIAG-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.47, ALogP 3.94, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: RJEWWPFKTYWTSS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human Alpha-2b adrenergic receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 607.76, ALogP 5.29, HBA 6, HBD 3, PSA 130.6, QED 0.15
Compound (SMILES): CN(C)c1nc(NC2CCN(Cc3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: FFRCQBGVCKTCAM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 524.39, ALogP 5.43, HBA 6, HBD 1, PSA 53.52, QED 0.46
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: XBTPFPWYGMNPPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 508.62, ALogP 5.42, HBA 5, HBD 4, PSA 109.46, QED 0.15
Compound (SMILES): CCOc1ccc(CNc2ccc(C(=N)N)cc2)cc1OCC
InChIKey: KWXVDUACPKJCCN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 313.4, ALogP 3.38, HBA 4, HBD 3, PSA 80.36, QED 0.52
Compound (SMILES): N[C@H](C(=O)N1CCc2ccccc2C1)C1CCCCC1
InChIKey: JZWIQUOOJPLTGM-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.39, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: DOPKEMLQPPMASL-RHYYYUDTSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.37, ALogP 7.23, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)n1
InChIKey: BTLPXFFYNJUWKE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.43, ALogP 3.22, HBA 8, HBD 1, PSA 100.32, QED 0.54
Compound (SMILES): N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)C1CCCCC1
InChIKey: ZHYYQMNCEYNWNP-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 2.37, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N[C@H](C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIKey: MKOHGPTZXZDSJS-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 2.27, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): NC(CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: ZKIQFLSGMMYCGS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 = 38377 nM (pChEMBL 4.420000076293945)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): Cc1cccc(CCCc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: HOIUHHWBBNYOJG-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.49, ALogP 5.85, HBA 2, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): Fc1ccc(N2CCc3ccccc3C2)cc1F
InChIKey: RTLGDLOKGBZEJQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.27, ALogP 3.53, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1cccc(CCCc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: VERBESGORYHQNN-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.49, ALogP 5.55, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): COc1ccc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OC
InChIKey: BMQMRSICTKGCCO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 418.5, ALogP 3.46, HBA 5, HBD 4, PSA 109.46, QED 0.31
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)ccc1OCc1ccccc1
InChIKey: YPLDWUAEABIXKN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 361.45, ALogP 4.17, HBA 4, HBD 3, PSA 80.36, QED 0.42
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)c(NS(C)(=O)=O)cc1OCc1ccccc1
InChIKey: CRFICMUDNBIMKL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 454.55, ALogP 3.54, HBA 6, HBD 4, PSA 126.53, QED 0.27
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCc2ccccc2C1
InChIKey: XVQFBLXWWPWKBC-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.31, ALogP 1.32, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1cccc(CCCc2ccccc2CCC(=O)O)c1OCc1ccccc1
InChIKey: JRMRAELPCROHQV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 388.51, ALogP 5.77, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1OCc1ccccc1
InChIKey: PVRUWGCKIMLDRQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki > 74000 nM (pChEMBL 4.13100004196167)
Descriptors: MW 634.76, ALogP 5.86, HBA 7, HBD 4, PSA 143.6, QED 0.09
Compound (SMILES): N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: DRTNSDSFUOMPIH-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 2.51, HBA 3, HBD 2, PSA 85.91, QED 0.77
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1OCc1ccccc1
InChIKey: WGEGXJPYFSZDMU-IZLXSDGUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 538.6, ALogP 4.65, HBA 6, HBD 5, PSA 146.76, QED 0.13
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c(S(=O)(=O)c2ccccc2)cc1OCc1ccccc1
InChIKey: VMAJIKJVRRFMIB-SZAHLOSFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 678.77, ALogP 5.49, HBA 8, HBD 5, PSA 180.9, QED 0.07
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c(C(=O)Cc2ccccc2)cc1OCc1ccccc1
InChIKey: VTMDRMAPYBSBFM-MPQUPPDSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 656.74, ALogP 6.08, HBA 7, HBD 5, PSA 163.83, QED 0.05
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1O
InChIKey: ZYHACJLUMNSJHB-JEWGOZGESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 294.35, ALogP 4.05, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): Cc1cccc(C2CC2c2ccccc2CCC(=O)O)c1OCc1ccccc1
InChIKey: UQFMMXIEBQVORL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.49, ALogP 5.86, HBA 2, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CCOc1ccc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OCC
InChIKey: UNPGSBXHFNJKSN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 446.55, ALogP 4.24, HBA 5, HBD 4, PSA 109.46, QED 0.26
Compound (SMILES): N[C@H](C(=O)N1CCCCC1)C1CCCCC1
InChIKey: VDESQGCBPRUBON-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 224.35, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/c1ccccc1OCc1ccccc1
InChIKey: ATFDWTPLOUXYOC-JLXBFWJWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.42, ALogP 5.53, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)cc1
InChIKey: NXODIUKWAVUFGF-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1160.25 nM (pChEMBL 5.929999828338623)
Descriptors: MW 539.65, ALogP 2.98, HBA 8, HBD 1, PSA 132.91, QED 0.44
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: DRUZWKULMZFMLK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 494.6, ALogP 5.03, HBA 5, HBD 4, PSA 109.46, QED 0.17