lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIKey: WVPSKSLAZQPAKQ-CDMJZVDBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: SUSMVCKSLVPRCL-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23097
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 419.46, ALogP 0.95, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C3CCCCC3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: RCXJWFMVFQBLSC-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23097
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 411.48, ALogP 1.08, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.35, ALogP 0.6, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: HTNLSTWGHBHDPS-CQSZACIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23097
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 385.44, ALogP 0.2, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIKey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.36, ALogP 2.68, HBA 5, HBD 1, PSA 98.54, QED 0.67
Compound (SMILES): COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XUBOMFCQGDBHNK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.4, ALogP 1.98, HBA 6, HBD 2, PSA 83.8, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C(=O)NO)cc1
InChIKey: CNDCCBOSTVCBMM-OAHLLOKOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23097
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 473.53, ALogP -0.61, HBA 9, HBD 2, PSA 151.14, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KKVTZTBYJGHGCO-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23097
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 499.57, ALogP 0.66, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): Cc1cc2ncc(-c3ccccc3)nc2cc1C
InChIKey: FQNCLVJEQCJWSU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67490 nM (pChEMBL 4.171000003814697)
Descriptors: MW 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QGJZLNKBHJESQX-FZFNOLFKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in absence of BSA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 1933 nM (pChEMBL 5.710000038146973)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: FABPRXSRWADJSP-MEDUHNTESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
InChIKey: ZRCVYEYHRGVLOC-HYARGMPZSA-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 389.39, ALogP 0.97, HBA 8, HBD 2, PSA 123.04, QED 0.73
Compound (SMILES): COc1cc2ccccc2c2cc([N+](=O)[O-])oc12
InChIKey: FJXJAAFKONAPKR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 243.22, ALogP 3.5, HBA 4, HBD 0, PSA 65.51, QED 0.51
Compound (SMILES): COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VJXSSYDSOJBUAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PRQROPMIIGLWRP-BZSNNMDCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human RBL-2H3 cells assessed as inhibition of fMLF-induced calcium mobilization incubated for 30 mins by Fluo4AM dye based scanning fluorimetric analysis
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 437.56, ALogP 1.2, HBA 5, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(C)C)c2c1
InChIKey: ACEHBQPPDDGCGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was evaluated for its binding affinity towards rat 5-hydroxytryptamine 2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.33, ALogP 2.59, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIKey: HRWCVUIFMSZDJS-SZMVWBNQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.63, ALogP 2.39, HBA 7, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCN(C)C)c2c1
InChIKey: VSGPGYWZVPDDSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Compound was evaluated for its binding affinity towards human 5-hydroxytryptamine 1E receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.95, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): CCc1[nH]c2ccc(OC)cc2c1CCN(C)C
InChIKey: ZEYRDXUWJDGTLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor in calf
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 246.35, ALogP 2.84, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CCCC(CCC)C(=O)[O-].[Na+]
InChIKey: AEQFSUDEHCCHBT-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as [3H]cAMP levels by radiolabeled ligand based assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): Cc1[nH]c2ccc(O)cc2c1CCN
InChIKey: WYWNEDARFVJQSG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 3, PSA 62.04, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN)c2c1
InChIKey: TYAPSMFCSAKSOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined against 5-hydroxytryptamine 1D receptor in bovine caudate homogenate
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 204.27, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
InChIKey: LXANPKRCLVQAOG-NSHDSACASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ARL2 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 236.2, ALogP 0.64, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIKey: JZUFKLXOESDKRF-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.75, ALogP -0.35, HBA 5, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.75, ALogP 1.89, HBA 5, HBD 3, PSA 122.63, QED 0.77
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YJEJKUQEXFSVCJ-WRFMNRASSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 584.84, ALogP 8.14, HBA 4, HBD 2, PSA 100.9, QED 0.24
Compound (SMILES): O=C1CCCN1CC#CCN1CCCC1
InChIKey: RSDOPYMFZBJHRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 206.29, ALogP 0.71, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: WKSAUQYGYAYLPV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 248.72, ALogP 2.52, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
InChIKey: LUBHDINQXIHVLS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 357.35, ALogP 3.56, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: JNMRHUJNCSQMMB-UHFFFAOYSA-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 255.32, ALogP 1.53, HBA 5, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIKey: LKBFFDOJUKLQNY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 391.2, ALogP 2.97, HBA 4, HBD 1, PSA 72.19, QED 0.74
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: QPPBRPIAZZHUNT-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 264.31, ALogP 1.17, HBA 5, HBD 2, PSA 97.97, QED 0.81
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: SEEPANYCNGTZFQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.28, ALogP 0.86, HBA 5, HBD 2, PSA 97.97, QED 0.79
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: NRWWWLAGZMNIDV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIKey: IGYRPDIWSYGHMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.28, ALogP 1.4, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): COCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: LAVORGSZCUQIGI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.36, ALogP 3.43, HBA 4, HBD 2, PSA 84.18, QED 0.33
Compound (SMILES): CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: MCKSLUDHECENKP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.33, ALogP 3.81, HBA 3, HBD 2, PSA 74.95, QED 0.34
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12
InChIKey: GMLKSXNUABFTEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.26, ALogP 1.84, HBA 6, HBD 0, PSA 65.33, QED 0.53
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: XCGSFFUVFURLIX-VFGNJEKYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 581.67, ALogP 1.99, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCN)c2c1
InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): NCCc1c[nH]c2ccc(O)cc12
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: ZSTKHSQDNIGFLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: DQYBRTASHMYDJG-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27791
Assay: Inhibition of rat brain protein kinase A(PKA) in 10%DMSO
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 327.34, ALogP 3.22, HBA 2, HBD 3, PSA 77.75, QED 0.49
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OGJGQVFWEPNYSB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
InChIKey: JLKIGFTWXXRPMT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 1.37, HBA 5, HBD 2, PSA 98.22, QED 0.8
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: QMGUOJYZJKLOLH-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.49, ALogP 3.64, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor was evaluated using [3H]-5-CT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CNCCC=C1c2ccccc2CCc2ccccc21
InChIKey: PHVGLTMQBUFIQQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 263.38, ALogP 3.83, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: ASWVTGNCAZCNNR-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): O=C1CCN(c2ccccc2)N1
InChIKey: CMCWWLVWPDLCRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 162.19, ALogP 0.93, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C1O/C(=C/Br)CCC1c1cccc2ccccc12
InChIKey: BYUCSFWXCMTYOI-ZRDIBKRKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.18, ALogP 4.5, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: IENZQIKPVFGBNW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor from hamster clones.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=c1oc2c(O)c(O)ccc2c2cc(O)c(O)cc12
InChIKey: NEZDQSKPNPRYAW-UHFFFAOYSA-N
Target: Polypeptide N-acetylgalactosaminyltransferase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IUC8
Assay: Inhibition of catalytic activity of ppGalNAcT13 (unknown origin) using EA2 peptide as substrate incubated for 30 mins by HPLC-based enzyme assay
Measurement: IC50 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.28
Compound (SMILES): CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-UHFFFAOYSA-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 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
InChIKey: MHWLWQUZZRMNGJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin)
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 232.24, ALogP 1.42, HBA 4, HBD 1, PSA 72.19, QED 0.85
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIKey: WDPFJWLDPVQCAJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant LpPLA2
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 666.79, ALogP 7.22, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChIKey: XBJBPGROQZJDOJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 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 369.34, ALogP 1.7, HBA 5, HBD 1, PSA 65.78, QED 0.89
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.56, ALogP 3.72, HBA 6, HBD 3, PSA 105.9, QED 0.18
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIKey: OGJPXUAPXNRGGI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.34, ALogP 1.27, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Binding constant for GCN2(Kin.Dom.2,S808G) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: QQGWEXFLMJGCAL-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro inhibitory potency compared to PMA induced Intercellular adhesion molecule-1 expression in human endothelial cells (ELISA assay)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Binding constant for full-length PCTK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)CNCC3
InChIKey: SCIRNASYBOGBOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): Cn1c2c(c3ccccc31)CCNCC2
InChIKey: ZBXDOQWPGBISAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 200.28, ALogP 1.87, HBA 2, HBD 1, PSA 16.96, QED 0.69
Compound (SMILES): c1ccc2c3c([nH]c2c1)CNCC3
InChIKey: CFTOTSJVQRFXOF-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for rat imidazoline receptor I-1 from crude P2 membranes
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 172.23, ALogP 1.81, HBA 1, HBD 2, PSA 27.82, QED 0.62
Compound (SMILES): CSc1ccc(CC(C)N)cc1
InChIKey: OLEWMKVPSUCNLG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human dopamine transporter
Measurement: IC50 = 3073 nM (pChEMBL 5.510000228881836)
Descriptors: MW 181.3, ALogP 2.3, HBA 2, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): NCCc1c[nH]c2ccccc12
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  11753 nM (pChEMBL 4.929999828338623)
Descriptors: MW 160.22, ALogP 1.67, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3
InChIKey: QYMDEOQLJUUNOF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: DRNHQKOSAXWVCX-LSTOSFGNSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: P05193
Assay: Compound was tested for inhibition of Beta-lactamase from Morganell morgani U1627
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 270.27, ALogP -0.74, HBA 5, HBD 1, PSA 115.54, QED 0.52
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C
InChIKey: MJRGSRRZKSJHOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): CC(N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: MOYKHGMNXAOIAT-JGWLITMVSA-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 236.14, ALogP -1.06, HBA 8, HBD 0, PSA 123.2, QED 0.45
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CC(N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells after 15 to 20 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 179.22, ALogP 1.31, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1 expressed in HEK-293-Flp-In cells incubated for 3 mins by ASP+ substrate uptake assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: NDDAHWYSQHTHNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 365.84, ALogP 2.08, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: QORLMYYHZLDYOR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48169
Assay: Binding affinity to human recombinant GABA alpha-4-beta-2-gamma-2 receptor
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 319.75, ALogP 2.29, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 441.55, ALogP 4.37, HBA 6, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(O)nc2cc(O)ccc12
InChIKey: MYEVEFULPUKTSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 175.19, ALogP 1.95, HBA 3, HBD 2, PSA 53.35, QED 0.64
Compound (SMILES): c1ccc2oc(C3=NCCN3)cc2c1
InChIKey: YTJOHEUHUVBKSB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human alpha2C AR
Measurement: Ki = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 186.21, ALogP 1.78, HBA 3, HBD 1, PSA 37.53, QED 0.74
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman method
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2
InChIKey: CFSOJZTUTOQNIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for mutant rat GABA-A receptor alpha-1-(arg)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)
Measurement: IC50 = 2573 nM (pChEMBL 5.590000152587891)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FXNSVEQMUYPYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53615
Assay: Inhibition of Saccharomyces cerevisiae recombinant CA expressed in Escherichia coli by stopped-flow CO2 hydrase assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 200.26, ALogP -0.16, HBA 3, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in cimeterol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
InChIKey: AKJHMTWEGVYYSE-FXILSDISSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.56, ALogP 6.86, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.36, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QOAXQANKSMHFKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory constant against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): CNC1(C)C2CCC(C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: IHJCXVZDYSXXFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibitory activity against human carbonic anhydrase IV (hCAIV)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 285.73, ALogP -0.78, HBA 5, HBD 3, PSA 146.34, QED 0.61
Compound (SMILES): NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: NOOBQTYVTDBXTL-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 230.27, ALogP 0.65, HBA 5, HBD 2, PSA 93.28, QED 0.75
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in HEK293T cells co-expressing Galpha subunit and PLC-beta3 by split luciferase complementation assay
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
InChIKey: CXOFVDLJLONNDW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 804.03, ALogP 4.64, HBA 12, HBD 3, PSA 178.36, QED 0.18
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIKey: OQAHHWOPVDDWHD-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin)
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 360.45, ALogP 2.55, HBA 5, HBD 0, PSA 76.57, QED 0.4
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WODATDPNMUWSHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Ki value against murine carbonic anhydrase XIII
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 355.44, ALogP 0.44, HBA 5, HBD 3, PSA 132.35, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HHCXOFYGBAPOJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II at 0.01 uM
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 341.41, ALogP 0.39, HBA 5, HBD 3, PSA 132.35, QED 0.68