lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C[C@H](CC)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: WPOYIISPHKTSEM-VHSXEESVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human androgen receptor (hAR), using dihydrotestosterone as radioligand for competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.35, ALogP 5.05, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XUBOMFCQGDBHNK-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.4, ALogP 1.98, HBA 6, HBD 2, PSA 83.8, QED 0.85
Compound (SMILES): CC(C)NCC(O)COc1ccccc1
InChIKey: ONXLHKFGTDDVLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 209.29, ALogP 1.42, HBA 3, HBD 2, PSA 41.49, QED 0.74
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 499.57, ALogP 0.66, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CC1CCCO1)C2
InChIKey: MPOFXJDDRWTNRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 248.33, ALogP 1.31, HBA 5, HBD 2, PSA 87.05, QED 0.82
Compound (SMILES): CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c2[nH]ccc2c1
InChIKey: DEXHZSZLIVQAPC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: The compound was evaluated for the antagonistic activity against alpha-1 adrenergic receptor.
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.45, ALogP 2.91, HBA 3, HBD 4, PSA 91.14, QED 0.5
Compound (SMILES): Cc1cc2ncc(-c3ccccc3)nc2cc1C
InChIKey: FQNCLVJEQCJWSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
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: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium BoNT/A protease light chain
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 1277 nM (pChEMBL 5.889999866485596)
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-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1
InChIKey: IWUCXVSUMQZMFG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 83481.4 nM (pChEMBL 4.079999923706055)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
InChIKey: ZRCVYEYHRGVLOC-HYARGMPZSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.39, ALogP 0.97, HBA 8, HBD 2, PSA 123.04, QED 0.73
Compound (SMILES): COc1ccc(OC)c(NCC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: FKNBNLOFINZYOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 329.4, ALogP 1.88, HBA 7, HBD 3, PSA 108.31, QED 0.77
Compound (SMILES): COc1cc(CN2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: SVDAHSSZMDLAEV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 345.4, ALogP 1.23, HBA 8, HBD 2, PSA 108.75, QED 0.83
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: HKPKBPALSLUFFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 379.46, ALogP 2.97, HBA 5, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OILUPETWJKBQOP-HJOGWXRNSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 542.7, ALogP 3.58, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): COc1cc2ccccc2c2cc([N+](=O)[O-])oc12
InChIKey: FJXJAAFKONAPKR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.22, ALogP 3.5, HBA 4, HBD 0, PSA 65.51, QED 0.51
Compound (SMILES): COc1ccc(OC)c(CN2CCc3nc(N)nc(N)c3C2)c1
InChIKey: XTQXDBQVWPFWQD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.38, ALogP 1.22, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VJXSSYDSOJBUAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase in mammalians. (high potency)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): Cc1ccccc1CC1CCc2nc(N)nc(N)c2C1
InChIKey: OLHNYACOMYRYQS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 268.36, ALogP 2.3, HBA 4, HBD 2, PSA 77.82, QED 0.88
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: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]-fMLP from FPR in human neutrophils
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was evaluated for its binding affinity towards human serotonin transporter
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): COc1cc(NCC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: OUUUTANMTDKIPT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.43, ALogP 1.88, HBA 8, HBD 3, PSA 117.54, QED 0.72
Compound (SMILES): COc1ccc(CC2CCc3nc(N)nc(N)c3C2)cc1OC
InChIKey: XVXBYTNVUPDKPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 314.39, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.9
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: 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 466.63, ALogP 2.39, HBA 7, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccc(OC(F)(F)F)cc1)C2
InChIKey: XWYNMTCVJRLFSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 338.33, ALogP 2.89, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): COc1cc(CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: CEJLKULOOMMHNK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 344.42, ALogP 2.01, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1cccc(OC(F)(F)F)c1)C2
InChIKey: GMRSQGMZHOCITF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.33, ALogP 2.89, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CC(C)N[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O
InChIKey: VYPNBBZHLGJXPR-ZYHUDNBSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenoceptor (unknown origin)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 237.3, ALogP 1.44, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCN(C)C)c2c1
InChIKey: VSGPGYWZVPDDSK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for its binding affinity towards human NET(norepinephrine) transporter
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 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor in guinea pig
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonistic activity (beta2- adrenergic) for the percent maximal relaxation of isolated guinea pig trachea
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
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 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 = 39810.72 nM (pChEMBL 4.400000095367432)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat kidney ALR1 using sodium D-glucuronate as substrate by spectrophotometric method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 236.2, ALogP 0.64, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccccc1)C2
InChIKey: JHAGNGFBQHOFEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 254.34, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccc(Cl)c(Cl)c1)C2
InChIKey: AGHASEULGKEPPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 323.23, ALogP 3.3, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIKey: JZUFKLXOESDKRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 at pH 7.5 by stopped flow CO2 hydration assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by SPR method
Measurement: Kd = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 330.75, ALogP 1.89, HBA 5, HBD 3, PSA 122.63, QED 0.77
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4ccc5ccccc5c34)CC2)cc1
InChIKey: DUEAFIKCLDPEGV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1
InChIKey: RCTWBEIFOZSNKC-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 489.64, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.48
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: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 584.84, ALogP 8.14, HBA 4, HBD 2, PSA 100.9, QED 0.24
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1cccc(C(F)(F)F)c1)C2
InChIKey: ZTBLNWBSVGJVID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 322.33, ALogP 3.01, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): COc1ccc(CC2CCc3nc(N)nc(N)c3C2)cc1
InChIKey: CUVTYUQTCAPKGY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 284.36, ALogP 2, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): O=C1CCCN1CC#CCN1CCCC1
InChIKey: RSDOPYMFZBJHRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Beta-hexosaminidase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P06865
Assay: Inhibition of HexA alpha G269S mutant in ATSD patient fibroblasts using MUGS substrate incubated for 1 to 2 hrs at pH 4.5 by spectrofluorometry
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Evaluated for inhibition of Aldehyde reductase 1
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.35, ALogP 3.56, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCC1CCc2nc(N)nc(N)c2C1
InChIKey: MXKYJSLULQXXGG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 192.27, ALogP 1.16, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): COc1ccc(OC)c(CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: YGCBRLOKQASAIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 314.39, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: JNMRHUJNCSQMMB-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa harboring GFP-fused quorum sensing lasB measured every 15 mins up to 12 hrs by GFP reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.32, ALogP 1.53, HBA 5, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): COc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: CMALOCWWCHGZIN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 284.36, ALogP 2, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): COc1ccccc1CC1CCc2nc(N)nc(N)c2C1
InChIKey: RPGDHRVHXACKGA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.36, ALogP 2, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIKey: LKBFFDOJUKLQNY-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.2, ALogP 2.97, HBA 4, HBD 1, PSA 72.19, QED 0.74
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)C3=O
InChIKey: HQVBDUZROQMWRN-VXGBXAGGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using a poly(rC):oligo(dG)12-18 template primer
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.43, ALogP 4.53, HBA 5, HBD 0, PSA 65.74, QED 0.73
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: QPPBRPIAZZHUNT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.28, ALogP 0.86, HBA 5, HBD 2, PSA 97.97, QED 0.79
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccsc1)C2
InChIKey: WAFODCNMOVYJTA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.37, ALogP 2.05, HBA 5, HBD 2, PSA 77.82, QED 0.87
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: NRWWWLAGZMNIDV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1cccs1)C2
InChIKey: KFAABLSTVOTSAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 260.37, ALogP 2.05, HBA 5, HBD 2, PSA 77.82, QED 0.87
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(c1ccccc1)C2
InChIKey: LJOIZEJKRJKAPI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 240.31, ALogP 1.91, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIKey: IGYRPDIWSYGHMY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.28, ALogP 1.4, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnc4ncccn34)CC2)cc1
InChIKey: CFXIWIZPWMZACA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 327.82, ALogP 2.7, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnc4ccccn34)CC2)cc1
InChIKey: XDJRQBUUPPHLQR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
InChIKey: IUJDSEJGGMCXSG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig atrial myocytes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 242.34, ALogP 1.35, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: ANEBECZGILEHAA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 268.36, ALogP 2.3, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): COCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: LAVORGSZCUQIGI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta autophosphorylation in PAE cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.36, ALogP 3.43, HBA 4, HBD 2, PSA 84.18, QED 0.33
Compound (SMILES): CC(C)(C)C1CCc2nc(N)nc(N)c2C1
InChIKey: ZNQWFSHAFZBMJV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: The ability to inhibit rat liver Dihydrofolate reductase was tested
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 220.32, ALogP 1.79, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: MCKSLUDHECENKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta autophosphorylation in PAE cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 318.33, ALogP 3.81, HBA 3, HBD 2, PSA 74.95, QED 0.34
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c3ccc3ccccc34)CC2)cc1
InChIKey: LADZDZFEEAEQNW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12
InChIKey: GMLKSXNUABFTEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki = 2608 nM (pChEMBL 5.579999923706055)
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: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-carboximidotryptamine from 5-HT1D receptor after 1.5 hrs by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 581.67, ALogP 1.99, HBA 6, HBD 3, PSA 118.21, QED 0.43
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: Binding affinity against Retinoic acid receptor gamma
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C/CCCC(=O)O)c2cccnc2)c1
InChIKey: XUTLOCQNGLJNSA-JAIQZWGSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.5, ALogP 4.41, HBA 4, HBD 3, PSA 110.4, QED 0.21
Compound (SMILES): NCCc1c[nH]c2ccc(O)cc12
InChIKey: QZAYGJVTTNCVMB-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 = 31622.8 nM (pChEMBL 4.5)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT
Measurement: Kd = 0.81 nM (pChEMBL 9.09000015258789)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1B receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): CN1CCN(Cc2cnn3ccccc23)CC1
InChIKey: JPJLOKLXASWXIM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 230.31, ALogP 1.08, HBA 4, HBD 0, PSA 23.78, QED 0.77
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
InChIKey: QMNBPBDAQNVLRM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: DQYBRTASHMYDJG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.34, ALogP 3.22, HBA 2, HBD 3, PSA 77.75, QED 0.49
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c3CCCC4)CC2)cc1
InChIKey: JSUUGLPJPMVFDV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.86, ALogP 3.2, HBA 4, HBD 0, PSA 24.3, QED 0.86
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OGJGQVFWEPNYSB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
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: 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 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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding affinity to non phosphorylated PIM1
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 412.49, ALogP 3.64, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): Nc1nc2ccc(O)cc2c2nc(-c3ccco3)nn12
InChIKey: WQGNZMYSKIBCKI-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha (unknown origin)
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 267.25, ALogP 1.83, HBA 7, HBD 2, PSA 102.47, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Displacement of [3H]-YM 09151 from african monkey Dopamine receptor D3
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: TVNBFJNQCWCHHE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.48, ALogP 5.79, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): O=C1CCN(c2ccccc2)N1
InChIKey: CMCWWLVWPDLCRM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 162.19, ALogP 0.93, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3cc(OC)ccc3c2)C(=O)N(C)C2CCCC2)cc1
InChIKey: CUARQYDGFXEYMP-NDEPHWFRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against factor Xa
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519.67, ALogP 4.38, HBA 5, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1Br
InChIKey: FVCGQCONGSANIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 258.07, ALogP 1.26, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: QORLMYYHZLDYOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
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-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): COC(=O)Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: VEMSBPBTPDEDKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 247.3, ALogP 1.87, HBA 4, HBD 2, PSA 63.25, QED 0.84
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cn1
InChIKey: CKXWRJNYEPKBPI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 209.68, ALogP 1.74, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(CCl)Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: XUSGODCXISXICT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards alpha4-beta2 nicotinic receptor was determined in rat brain membrane using [3H]cytisine as radioligand
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 265.74, ALogP 1.87, HBA 3, HBD 2, PSA 54.02, QED 0.82
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-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: In vitro binding affinity for human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=[N+]=[N-])cc2C1=O
InChIKey: ORJZGDWYWRKAAI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.37, ALogP 3.36, HBA 6, HBD 0, PSA 113.19, QED 0.36
Compound (SMILES): CN1Cc2c(C(=O)OCC3CC3)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: DRCWBQAOFNLXIV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 345.79, ALogP 2.68, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=C=S)cc2C1=O
InChIKey: UYPWOMKFYXODIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 370.43, ALogP 3.15, HBA 7, HBD 0, PSA 76.79, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: RELKUIIVWKRWEL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.35, ALogP 2.32, HBA 7, HBD 0, PSA 107.57, QED 0.46
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O
InChIKey: YVPJMZCJVHJOFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 439.25, ALogP 3.02, HBA 5, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: NLEQOPYBIKKOPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 347.8, ALogP 3.07, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
InChIKey: IXGIOXIKQZCZIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 392.25, ALogP 3.18, HBA 5, HBD 0, PSA 64.43, QED 0.7
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: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: QORLMYYHZLDYOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity to human alpha1beta2gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
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-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=[N+]=[N-])cc2C1=O
InChIKey: ORJZGDWYWRKAAI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 5.66 nM (pChEMBL 8.25)
Descriptors: MW 354.37, ALogP 3.36, HBA 6, HBD 0, PSA 113.19, QED 0.36
Compound (SMILES): CN1Cc2c(C(=O)OCC3CC3)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: DRCWBQAOFNLXIV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 345.79, ALogP 2.68, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CNC1(C)C2CCC(C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=C=S)cc2C1=O
InChIKey: UYPWOMKFYXODIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.43, ALogP 3.15, HBA 7, HBD 0, PSA 76.79, QED 0.46