lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Effective concentration was measured towards delta opioid receptor using mouse vas deferens(MVD, delta) bioassay in vitro
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DKJBZYCGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P11064
Assay: Inhibition of bovine kidney LMW-PTPase using phosphotyrosine substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic potency against Muscarinic acetylcholine receptor M3 (10 uM)
Measurement: Kd = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: CNIIGCLFLJGOGP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: ODZBBRURCPAEIQ-PIXDULNESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.14, ALogP -0.46, HBA 6, HBD 3, PSA 104.55, QED 0.69
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChIKey: WYWIFABBXFUGLM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 260.38, ALogP 2.85, HBA 3, HBD 2, PSA 44.62, QED 0.86
Compound (SMILES): CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: DYYZXRCFCVDSKD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.47, ALogP 4.23, HBA 7, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat Artery myocytes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): CC(O)CO
InChIKey: DNIAPMSPPWPWGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.1, ALogP -0.64, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: XHEFDIBZLJXQHF-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of FabI
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIKey: QFAADIRHLBXJJS-ZAZJUGBXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.56, ALogP -0.95, HBA 7, HBD 7, PSA 208.15, QED 0.17
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIXYYZIIJIXVFW-UUOKFMHZSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 21960 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UGSOOPFHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: QUVZKDZYEOYGKV-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 550.76, ALogP 5.98, HBA 6, HBD 1, PSA 96.92, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-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 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: NNGCXJPRHBHODU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity to human 5-hydroxytryptamine 1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Fc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HNCAIEASLRMRKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to cloned human 5-hydroxytryptamine 5A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to inhibit Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: QAOAOVKBIIKRNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Average Binding Constant for FGR; NA=Not Active at 10 uM
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): N#Cc1ccc([C@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-CQSZACIVSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: KNBSYZNKEAWABY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in HEK293 cells co-expressing Galphai2 assessed as increase in BRET ratio of RLUcII-tagged Galphai/o effector Rap1GAP-RLucII and membrane tethered rGFP-CAAX incubated for 5 mins by G protein effector membrane translocation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HTUBKQUPEREOGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in mouse BAF3 cells assessed as cytotoxicity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.09, ALogP 1.93, HBA 3, HBD 1, PSA 44.7, QED 0.77
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-WMIMKTLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DKJBZYCGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity measured in isolated guinea pig left atrium (M2 receptor)
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: CNIIGCLFLJGOGP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: ODZBBRURCPAEIQ-PIXDULNESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.14, ALogP -0.46, HBA 6, HBD 3, PSA 104.55, QED 0.69
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChIKey: WYWIFABBXFUGLM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 260.38, ALogP 2.85, HBA 3, HBD 2, PSA 44.62, QED 0.86
Compound (SMILES): CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: DYYZXRCFCVDSKD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.47, ALogP 4.23, HBA 7, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): CC(O)CO
InChIKey: DNIAPMSPPWPWGF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.1, ALogP -0.64, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: XHEFDIBZLJXQHF-UHFFFAOYSA-N
Target: 3-oxoacyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D6
Assay: Inhibition of FabG
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIXYYZIIJIXVFW-UUOKFMHZSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UGSOOPFHSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist 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 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: NNGCXJPRHBHODU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1E receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Fc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HNCAIEASLRMRKM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to cloned Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-MRXNPFEDSA-N
Target: Tyrosine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P07101
Assay: Inhibition of tyrosine hydroxylase
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: QAOAOVKBIIKRNL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Average Binding Constant for BIKE; NA=Not Active at 10 uM
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): N#Cc1ccc([C@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-CQSZACIVSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of rat recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: KNBSYZNKEAWABY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in HEK293 cells co-expressing GalphaoA assessed as increase in BRET ratio of RLUcII-tagged Galphai/o effector Rap1GAP-RLucII and membrane tethered rGFP-CAAX incubated for 5 mins by G protein effector membrane translocation assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: SBPRIAGPYFYCRT-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: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HTUBKQUPEREOGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of Blk expressed in mouse BAF3 cells assessed as cytotoxicity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.09, ALogP 1.93, HBA 3, HBD 1, PSA 44.7, QED 0.77
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the binding affinity against the Delta opioid receptor in guinea pig brain using [3H]DPDPE
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DKJBZYCGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nitrophenylphosphate as substrate for 60 mins by fluorescence analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonistic activity measured in isolated guinea pig left ileum (M3 receptor)
Measurement: Kd = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: CNIIGCLFLJGOGP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: ODZBBRURCPAEIQ-PIXDULNESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.14, ALogP -0.46, HBA 6, HBD 3, PSA 104.55, QED 0.69
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChIKey: WYWIFABBXFUGLM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 260.38, ALogP 2.85, HBA 3, HBD 2, PSA 44.62, QED 0.86
Compound (SMILES): CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: DYYZXRCFCVDSKD-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.47, ALogP 4.23, HBA 7, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): CC(O)CO
InChIKey: DNIAPMSPPWPWGF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.1, ALogP -0.64, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: XHEFDIBZLJXQHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIXYYZIIJIXVFW-UUOKFMHZSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UGSOOPFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: NNGCXJPRHBHODU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to cloned human 5-hydroxytryptamine 2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Fc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HNCAIEASLRMRKM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to cloned Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: QAOAOVKBIIKRNL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Average Binding Constant for EPHA7; NA=Not Active at 10 uM
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): N#Cc1ccc([C@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-CQSZACIVSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: KNBSYZNKEAWABY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in HEK293 cells co-expressing GalphaZ assessed as increase in BRET ratio of RLUcII-tagged Galphai/o effector Rap1GAP-RLucII and membrane tethered rGFP-CAAX incubated for 5 mins by G protein effector membrane translocation assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HTUBKQUPEREOGA-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Bmx expressed in mouse BAF3 cells assessed as cytotoxicity
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.09, ALogP 1.93, HBA 3, HBD 1, PSA 44.7, QED 0.77
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-WMIMKTLMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for the binding affinity against the Kappa opioid receptor in guinea pig brain using [3H]U-69593
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DKJBZYCGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of wild type Amyloid beta (1 to 42) (unknown origin) aggregation by Thioflavin-T fluorescence assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity constant measured against M1 muscarinic receptor in rat cortex
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: CNIIGCLFLJGOGP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: ODZBBRURCPAEIQ-PIXDULNESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.14, ALogP -0.46, HBA 6, HBD 3, PSA 104.55, QED 0.69
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChIKey: WYWIFABBXFUGLM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 260.38, ALogP 2.85, HBA 3, HBD 2, PSA 44.62, QED 0.86
Compound (SMILES): CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: DYYZXRCFCVDSKD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.47, ALogP 4.23, HBA 7, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): CC(O)CO
InChIKey: DNIAPMSPPWPWGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.1, ALogP -0.64, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: XHEFDIBZLJXQHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase cleavage
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIXYYZIIJIXVFW-UUOKFMHZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UGSOOPFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: NNGCXJPRHBHODU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to cloned human 5-hydroxytryptamine 5A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Fc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HNCAIEASLRMRKM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to cloned Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: QAOAOVKBIIKRNL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Average Binding Constant for EPHB1; NA=Not Active at 10 uM
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): N#Cc1ccc([C@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-CQSZACIVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 preincubated for 10 mins followed by protein addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: KNBSYZNKEAWABY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as calcium mobilization by calcium 5 dye based FLIPR assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HTUBKQUPEREOGA-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of wild type Bmx expressed in mouse BAF3 cells assessed as cytotoxicity
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.09, ALogP 1.93, HBA 3, HBD 1, PSA 44.7, QED 0.77
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of human delta opioid receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DKJBZYCGSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A adrenergic receptor
Measurement: Ki = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity constant measured against M2 muscarinic receptor in rat heart
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: CNIIGCLFLJGOGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: ODZBBRURCPAEIQ-PIXDULNESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.14, ALogP -0.46, HBA 6, HBD 3, PSA 104.55, QED 0.69