lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: VQZDZTOKSITKJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1B receptor
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 464.56, ALogP 4.19, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: CNODHOSDWZLJGA-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibition of cAMP specific-PDE 4 from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.74, ALogP 3.62, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: UQHCMUXJGZRDTC-ADYVUFBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinities against Opioid receptor delta 1 of guinea pig brain membrane using [3H]DPDPE as the radioligand using competition binding assays.
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1056.33
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: XDSPUQCZLCLKFD-NGXVWMITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]DAGO as the radioligand using competition binding assays.
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1081.29
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: JENWDDCMEATQSR-NGXVWMITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]DAGO as the radioligand using competition binding assays.
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1036.29
Compound (SMILES): FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
InChIKey: MNQUDTHIXVJDIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.53, ALogP 4.58, HBA 4, HBD 1, PSA 49.74, QED 0.48
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: ZHOKHSGWBNPFQU-GONBZBRSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity of compound against Epidermal growth factor receptor autophosphorylation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.44, ALogP 1.65, HBA 8, HBD 6, PSA 186.7, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): CSc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: ZSNLDKXJGHWPBO-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibition of cAMP specific-PDE 4 from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.39, ALogP 3.69, HBA 6, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: KAAZGXDPUNNEFN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.88, ALogP 4.13, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): COc1cc2c(NCc3ccc4c(c3)OCO4)ncnc2c(OC)c1OC
InChIKey: OTQULNJSJQEICR-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibition of cAMP specific phosphodiesterase from porcine coronary arteries
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.38, ALogP 3, HBA 8, HBD 1, PSA 83.96, QED 0.71
Compound (SMILES): Oc1cccc(/C=N/N=C/c2cccc(O)c2O)c1O
InChIKey: LRQXLWBMGFQQHO-BGPOSVGRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.26, ALogP 1.96, HBA 6, HBD 4, PSA 105.64, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-ZZXKWVIFSA-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 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CC(CN1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: GRSJCQNPOIIGRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1B receptor
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 464.56, ALogP 4.35, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
InChIKey: QTPHXTPUQBAPOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 327.82, ALogP 3.12, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): N#Cc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: WUNFRAAMBTVEBT-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibition of cAMP specific-PDE 4 from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP 2.84, HBA 6, HBD 1, PSA 80.06, QED 0.8
Compound (SMILES): c1ccc2c(c1)CCC1C(c3ccncc3)C21
InChIKey: KNIGVLQBCXKAGG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 221.3, ALogP 3.53, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LBTOPPHBIVWGRP-AVTNSMPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]DAGO as the radioligand using competition binding assays.
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1008.24
Compound (SMILES): Fc1ccc(-c2nc[nH]c2-c2ccncc2)cc1
InChIKey: MAOSUPNJVJGJEU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 239.25, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCN(CCc5ccccc5)CC4)c3)cc21
InChIKey: RIJIYYKFIMDTMK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 532.56, ALogP 1.83, HBA 9, HBD 2, PSA 146.71, QED 0.19
Compound (SMILES): C[S+](C)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DKIDFMJZQCVXSP-TULUPMBKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory kinetic constant against Dipeptidyl peptidase IV purified from CD26-negative C8166 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 533.68, ALogP -0.53, HBA 6, HBD 5, PSA 162.73, QED 0.32
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: CUBLDHBTEOMICO-DUGSHLAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]DAGO as the radioligand using competition binding assays.
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 1039.21
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNCCCc4ccccc4)c3)cc21
InChIKey: DDKYVNAMEHPVHA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.48, ALogP 2.2, HBA 8, HBD 3, PSA 152.26, QED 0.14
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: HOQAVGZLYRYHSO-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity against human GLUR2 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.46, ALogP 3.66, HBA 3, HBD 1, PSA 69.96, QED 0.87
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCCCC4)c3)cc21
InChIKey: COZQTFPEKGKCBV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.42, ALogP 1.46, HBA 8, HBD 2, PSA 143.47, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ALYDWGRDFMLDRH-VORHEVMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]DAGO as the radioligand using competition binding assays.
Measurement: Ki = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 980.19, ALogP -3.15, HBA 12, HBD 14, PSA 421.84, QED 0.02
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1cccnc1N2
InChIKey: MMCMKWDIEUZMQB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D4 expressed in cultured cells or from rat whole brain.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 307.4, ALogP 2.77, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): O=C1O/C(=C\c2ccccc2)c2ccccc21
InChIKey: YRTPZXMEBGTPLM-UVTDQMKNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.24, ALogP 3.36, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIKey: QXWNESOGWFJDFR-PBHICJAKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor in CHO cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.41, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCC(c5ccccc5)CC4)c3)cc21
InChIKey: DHOYHGUZQYPTFA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 503.52, ALogP 2.85, HBA 8, HBD 2, PSA 143.47, QED 0.22
Compound (SMILES): O=C(O)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
InChIKey: DRXNDLSRCBVINN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.28, ALogP 0.86, HBA 7, HBD 2, PSA 140.23, QED 0.4
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCN(Cc5ccccc5)CC4)c3)cc21
InChIKey: UWBHJOVXAJRYJM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.53, ALogP 1.79, HBA 9, HBD 2, PSA 146.71, QED 0.2
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ZXAIDFHVAANNKH-WRQFUQGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]DAGO as the radioligand using competition binding assays.
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1008.24
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: PWPNUZUDFFUQTC-AYULBJHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): COc1ccc(Cc2nnc(O)c3ccccc23)cc1OC
InChIKey: MZTYHTIOAPBYFN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 296.33, ALogP 2.94, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: RGXKCMQANRHRCO-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.52, ALogP 6.52, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): CCCCCCC1CCCc2c1cc1c(c2O)[C@@H]2CC(C)=CC[C@H]2C(C)(C)O1
InChIKey: GAAJNVWIOIOMPO-IPKCRJEZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 382.59, ALogP 7.39, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIKey: KJFMBFZCATUALV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.33, ALogP 3.56, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccccc3)c2)CC2CCC1N2C
InChIKey: GDTWDHOANPFJQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter (SERT) in membranes of cells selectively expressing the human genes for SERT
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 335.45, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: INFKZIOTOKLFCP-SOYVZNEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for the binding affinity against sigma receptor by using [3H]-+3PPP as radioligand
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): O=C(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NJUKVGCFDZUOHB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 degC before CMNPC fluorescent substrate addition by fluorimetric assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.37, ALogP 2.12, HBA 2, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): Cc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: KHAHXYWRUZANRS-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibition of cAMP specific-PDE 4 from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 3.28, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1
InChIKey: YVAMEIZCNLFMMR-KJNQLLBQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro activity against Factor Xa was determined
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 627.86, ALogP 2.94, HBA 7, HBD 6, PSA 184.82, QED 0.09
Compound (SMILES): CCCCCCCCCCNC(=O)NC1CCCCC1
InChIKey: LPXYBLIRYGCMPQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 282.47, ALogP 4.76, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C(=O)O)c3)cc21
InChIKey: MLIKVWYGUKDINC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Binding affinity towards Kai-2 using [3]H-kainate as the radioligand
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 374.27, ALogP 0.17, HBA 8, HBD 3, PSA 177.53, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
InChIKey: WNUQCGWXPNGORO-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of [3H]-8-OH-DPAT towards 5-hydroxytryptamine 1A receptor in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 401.53, ALogP 2.16, HBA 5, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cccc(I)c1)N2
InChIKey: GPTFOAJWBIXTMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter (SERT) in membranes of cells selectively expressing the human genes for SERT
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccsc3)c2)CC2CCC1N2C
InChIKey: OECDZVROWVHNGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter (SERT) in membranes of cells selectively expressing the human genes for SERT
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
InChIKey: FPIPGXGPPPQFEQ-OVSJKPMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.46, ALogP 5.51, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\OC(=O)c3ccccc32)cc1
InChIKey: XBPLURLJIACOAL-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 252.27, ALogP 3.36, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIKey: AOOSJYIINXVNHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.89, ALogP 3.36, HBA 6, HBD 1, PSA 74.02, QED 0.6
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: DBXIYNXFYNFMHA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 4.06, HBA 4, HBD 3, PSA 108.49, QED 0.38
Compound (SMILES): O=S(=O)(NCCc1c(-c2cc3ccccc3o2)[nH]c2ccccc12)c1ccc(Br)cc1
InChIKey: JAFPRWOLDWITNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.4, ALogP 5.86, HBA 3, HBD 2, PSA 75.1, QED 0.31
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: KAVRLJPLJJCFAS-WUFINQPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.63, ALogP 4.82, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccnc2)o1
InChIKey: KAZZIMTWPWCVEJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: WFVLXAJTZZDGIZ-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 564.7, ALogP 5.5, HBA 5, HBD 2, PSA 113.01, QED 0.27
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: NCQIGJNVOCUQKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 544.68, ALogP 4.74, HBA 5, HBD 2, PSA 98.65, QED 0.26
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)c1
InChIKey: NKYYBYXPJLRLBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 390.51, ALogP 4.66, HBA 2, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(C(=O)NCCCN4CCOCC4)c(C)c23)cc1O
InChIKey: DJRZJBCIRHYLER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.51, ALogP 2.25, HBA 8, HBD 3, PSA 104.02, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: BNJNRMPSBIKAMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.51, ALogP 4.36, HBA 3, HBD 2, PSA 71.19, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: PJBIVWIZBLVMGG-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.62, ALogP 4.44, HBA 5, HBD 3, PSA 121.8, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)C(N)=O)cc1
InChIKey: UBUMJYMGNJHACT-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 563.72, ALogP 5.16, HBA 5, HBD 2, PSA 118.8, QED 0.3
Compound (SMILES): CN(C(=O)CNC(=O)c1ccc2c(c1)no[n+]2[O-])[C@H](CN1CCCC1)c1ccccc1
InChIKey: URGAVVVNIXRWJX-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 423.47, ALogP 1.49, HBA 6, HBD 1, PSA 105.62, QED 0.58
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: KGGZGTJDVUAOEZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 390.51, ALogP 4.66, HBA 2, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)O)ccc23)cc1
InChIKey: CUKOCBHCESJXGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 414.53, ALogP 4.12, HBA 3, HBD 3, PSA 99.26, QED 0.43
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N(C)CCc2c[nH]c3ccccc23)cc1
InChIKey: ZWSBMFNHGYPHHE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.55, ALogP 4.76, HBA 2, HBD 1, PSA 53.17, QED 0.54
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: UZSQEWGGVBQCFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 482.61, ALogP 6.03, HBA 3, HBD 2, PSA 71.19, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: WIWCUXXXVNJMMH-IBGZPJMESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 456.61, ALogP 3.79, HBA 5, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccncc2)o1
InChIKey: JTIUJBFECDGVGX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: OZMRFZJASWJRSM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 321.38, ALogP 4.12, HBA 5, HBD 0, PSA 68.88, QED 0.46
Compound (SMILES): NC(CS)C(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: JSCKSAAAUCSGDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.5, ALogP -0.88, HBA 6, HBD 5, PSA 127.31, QED 0.33
Compound (SMILES): Cn1c(C(=O)NN2CCCCC2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: JRZYIQYONIPUER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.46, ALogP 3.88, HBA 4, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): O=S(=O)(NCCc1c(-c2cc3ccccc3o2)[nH]c2ccccc12)c1ccc(-c2ccncc2)cc1
InChIKey: MVZLOHBQRNMNNQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 493.59, ALogP 6.16, HBA 4, HBD 2, PSA 87.99, QED 0.28
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(NC(=O)NCCCN4CCCCC4)c(C(C)C)c23)cc1O
InChIKey: IJBYRASUMDAGNR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.6, ALogP 4.61, HBA 7, HBD 4, PSA 106.82, QED 0.36
Compound (SMILES): COC(=O)N[C@H](C(=O)N(C)[C@H](CN1CCCC1)c1ccccc1)c1ccccc1
InChIKey: MJGQBRUMQSZKOW-RTWAWAEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 395.5, ALogP 3.38, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): NN(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RAMAEQCZMDZXHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.38, ALogP 1.61, HBA 5, HBD 4, PSA 113.48, QED 0.15
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1)[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: SNDWZSJWKANRDD-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 528.65, ALogP 5.95, HBA 4, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CCCN2CCC(n3c(O)nc4ccccc43)CC2)C1
InChIKey: XONZZCVVDBXKTI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 613.58, ALogP 4.41, HBA 8, HBD 1, PSA 96.49, QED 0.33
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2cc(Cl)ccc21
InChIKey: NVAHQQYCEWEDKM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 651.15, ALogP 4.92, HBA 8, HBD 0, PSA 85.37, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(n3c(=O)n(CC#N)c4ccccc43)CC2)C1
InChIKey: AYROSXFGAMYUJP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 641.72, ALogP 4.25, HBA 9, HBD 0, PSA 109.16, QED 0.28
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: ANGJWHYVGBVDTN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 370.52, ALogP 4.42, HBA 2, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): NC(N)=NCCCC(N)C(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: JWNROMXOJKZLFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 415.55, ALogP -1.75, HBA 6, HBD 6, PSA 191.71, QED 0.12
Compound (SMILES): CN(C(=O)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1C)C1CCCCC1
InChIKey: KLNDJEQTSONKPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 476.84, ALogP 7.12, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2nccs2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: DZDAJWIAIBVBLS-MDOVXXIYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.47, ALogP 4.32, HBA 5, HBD 2, PSA 107.8, QED 0.65
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1
InChIKey: WEFBQZCZMPRNBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.32, ALogP 5.18, HBA 3, HBD 2, PSA 61.02, QED 0.62
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccn2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OZJBNWLIPOGCFQ-CECAUBDESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.44, ALogP 4.26, HBA 4, HBD 2, PSA 107.8, QED 0.66
Compound (SMILES): O=C(O)CC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PVYZRBLCPPJZQQ-ZJBJCVSYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.41, ALogP 3.68, HBA 4, HBD 3, PSA 132.21, QED 0.55
Compound (SMILES): CCn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(Cl)c(C)c4)c4c3CCN(C(C)=O)C4)CC2)c2ccccc21
InChIKey: PEXDLWBUMIDYPL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 591.16, ALogP 4.25, HBA 8, HBD 1, PSA 88.53, QED 0.35
Compound (SMILES): CCCCn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(Cl)c(C)c4)c4c3CCN(C(C)=O)C4)CC2)c2ccccc21
InChIKey: ATZFNPDRRIDACJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 619.21, ALogP 5.03, HBA 8, HBD 1, PSA 88.53, QED 0.28
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(C(C)C)c4ccccc43)CC2)C1
InChIKey: CBSIMORNOMWZGW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 605.18, ALogP 4.81, HBA 8, HBD 1, PSA 88.53, QED 0.33
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(CC(F)(F)F)c4ccccc43)CC2)C1
InChIKey: CAKRTQAWMXWYGV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 645.13, ALogP 4.79, HBA 8, HBD 1, PSA 88.53, QED 0.31
Compound (SMILES): Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DNTJWOCEIHPWHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 463.8, ALogP 5.85, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1
InChIKey: HCQDJFJVOUQGDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.32, ALogP 6.38, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: UTUDVDCNXWUOLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.35, ALogP 5.19, HBA 4, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PYTOVMAWGJFSFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.76, ALogP 6.97, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccco2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: GAHQMKZTPHTFJV-XPIZARPCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.41, ALogP 4.46, HBA 4, HBD 2, PSA 108.05, QED 0.67
Compound (SMILES): O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1
InChIKey: GOWAJQWDPFWVDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.34, ALogP 6.11, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): CC(=O)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1
InChIKey: GOKFTKVTHURVMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.5, ALogP 6.17, HBA 3, HBD 1, PSA 45.75, QED 0.4
Compound (SMILES): O=C(O)[C@H]1C[C@@](Cc2ccc(O)cc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1
InChIKey: UPICKRPJCCEVFP-MCEYFSPLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.47, ALogP 4.77, HBA 4, HBD 3, PSA 115.14, QED 0.44
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1
InChIKey: ZRPKPJAJWKOWLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.31, ALogP 5.45, HBA 4, HBD 1, PSA 58.37, QED 0.61
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)n(C)c4ccccc43)CC2)C1
InChIKey: FBKHZLPEOSPGLO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 596.65, ALogP 3.82, HBA 8, HBD 1, PSA 88.53, QED 0.37
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(O)nc4cc(C)ccc43)CC2)C1
InChIKey: ZTHGWVXYACTZKO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against cathepsin S
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 577.13, ALogP 4.48, HBA 8, HBD 2, PSA 99.65, QED 0.35
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(C)C)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: QKZDPIGEJREHMZ-FTRWYGJKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.44, ALogP 4.15, HBA 3, HBD 2, PSA 94.91, QED 0.71
Compound (SMILES): Cn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZXURDRUYXLVWSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.81, ALogP 6.78, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: BTDIHKGECPRTAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.36, ALogP 6.12, HBA 3, HBD 1, PSA 46.92, QED 0.54