lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-NSHDSACASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-XVVDYKMHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of radiolabeled SCH 23390 from human dopamine D1 receptor
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 3414 nM (pChEMBL 5.46999979019165)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChIKey: VIROVYVQCGLCII-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.79, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N(C)C1=O
InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 198.22, ALogP 0.5, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.72, ALogP 3.04, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VLYWMPOKSSWJAL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 0.96, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: SKIVFJLNDNKQPD-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.25, ALogP 0.09, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 16944.1 nM (pChEMBL 4.769999980926514)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIKey: HEMJJKBWTPKOJG-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 250.34, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Interleukin-6 receptor subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22273
Assay: The binding affinity was measured on leukotriene-6 receptor using [3H]- IL-6 as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using 7-benzyloxy-4-trifluoromethylcoumarin as substrate measured after 45 mins in presence of NADPH by spectrofluorometric method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: FPCCSQOGAWCVBH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-JTQLQIEISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
InChIKey: KLPWJLBORRMFGK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 276.38, ALogP 1.96, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-CYBMUJFWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a preincubated for 10 mins followed by spectrozyme FXa addition
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: HQMNCQVAMBCHCO-DJRRULDNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 5.65, HBA 3, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Compound was evaluated for inhibition of rat Slc18a2 in an ex vivo assay measured by radioactivity method
Measurement: AC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl
InChIKey: BTFHLQRNAMSNLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Irreversible inhibition of recombinant human MAOA expressed in Pichia pastoris using varying levels of kynuramine as substrate measured after 5 mins by Michaelis-Menten equation analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in HEK203 cells by MAP kinase assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): NCCc1ccc(O)c(O)c1
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RT155 binding in HEK cells expressing human NET
Measurement: Ki > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]sulpiride from dopamine D2 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-NSHDSACASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-XVVDYKMHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of radiolabeled SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChIKey: VIROVYVQCGLCII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.79, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N(C)C1=O
InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.5, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.72, ALogP 3.04, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VLYWMPOKSSWJAL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 224.26, ALogP 0.96, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: SKIVFJLNDNKQPD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.25, ALogP 0.09, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: c-Raf Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIKey: HEMJJKBWTPKOJG-UHFFFAOYSA-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 250.34, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: The binding affinity was measured on sigma receptor using [3H]- (+)-3-PPP as radioligand.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIKey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 3283.6 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed using xanthine as substrate after 10 mins by fluorometric assay
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: FPCCSQOGAWCVBH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-JTQLQIEISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
InChIKey: KLPWJLBORRMFGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.38, ALogP 1.96, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 2900.4 nM (pChEMBL 5.539999961853027)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for its affinity against HIV-2 protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin assessed as reduction in protein-mediated thrombin-induced fibrin rich clot lysis measured over 5 to 100 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: HQMNCQVAMBCHCO-DJRRULDNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.49, ALogP 5.65, HBA 3, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-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 = 25342.5 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl
InChIKey: BTFHLQRNAMSNLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in CHO cells assessed as induction of LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): NCCc1ccc(O)c(O)c1
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake in HEK cells expressing human NET
Measurement: IC50 = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-NSHDSACASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-XVVDYKMHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-OAHLLOKOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radiolabeled SCH-23390 from human dopamine D5 receptor
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChIKey: VIROVYVQCGLCII-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.79, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N(C)C1=O
InChIKey: FWJKNZONDWOGMI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.5, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIKey: DGBIGWXXNGSACT-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 315.72, ALogP 3.04, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VLYWMPOKSSWJAL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.26, ALogP 0.96, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: SKIVFJLNDNKQPD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.25, ALogP 0.09, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: c-Raf Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIKey: HEMJJKBWTPKOJG-UHFFFAOYSA-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 250.34, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: The binding affinity was measured on cholecystokinin type B receptor using [3H]- CCK-8 as radioligand.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIKey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse FLAG-tagged delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by Glo-sensor reagent based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) in the presence of ATP by ADP-Glo-kinase assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: FPCCSQOGAWCVBH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54