lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)Sc1cncc2sc(C(N)=O)cc12
InChIKey: NAZYRCYZEDTRRL-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 253.31, ALogP 1.57, HBA 5, HBD 2, PSA 99.07, QED 0.79
Compound (SMILES): NC(=O)c1cc2c(SCc3ccc(Cl)cc3)cncc2s1
InChIKey: NXPULJKXDBZNKI-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.85, ALogP 4.34, HBA 4, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): COc1ccc2c3c([nH]c2c1)CNCC3
InChIKey: SCIRNASYBOGBOO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity at alpha 2B adrenergic receptor of rat.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): COc1cccc2c3c([nH]c12)CNCC3
InChIKey: KKTKOWJABJYACN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for rat 5-hydroxytryptamine 2A receptor using [3H]DOB
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): NC(=O)c1cc2c(SC3CCCCC3)cncc2s1
InChIKey: PYXYBCUELBQETB-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.43, ALogP 3.82, HBA 4, HBD 1, PSA 55.98, QED 0.94
Compound (SMILES): Cc1occc1Sc1cncc2sc(C(N)=O)cc12
InChIKey: MHUNFXUJVKCTBU-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 290.37, ALogP 3.45, HBA 5, HBD 1, PSA 69.12, QED 0.8
Compound (SMILES): Cc1nnc(Sc2cncc3sc(C(N)=O)cc23)s1
InChIKey: AWXAYFPYWJWJIZ-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 2.71, HBA 7, HBD 1, PSA 81.76, QED 0.8
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)c(C)c1
InChIKey: QFOXETVRYKJOAL-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 314.44, ALogP 4.16, HBA 4, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: IECQKBVHIONTKP-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant was evaluated for inhibitory activity against the blood coagulant thrombin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.62, ALogP 3.59, HBA 4, HBD 2, PSA 92.5, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cccc3sc(C(N)=O)cc23)cc1
InChIKey: ZXSNJMQNZVKFAI-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.42, ALogP 4.46, HBA 3, HBD 1, PSA 43.09, QED 0.78
Compound (SMILES): C1=NCCc2c1[nH]c1ccccc21
InChIKey: NTYXKFHKVREUMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat Inhibition of binding towards 5-hydroxytryptamine 2A receptor at 100 nM concentration was determined using [3H]DOB as radioligand
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 170.21, ALogP 2.14, HBA 1, HBD 1, PSA 28.15, QED 0.63
Compound (SMILES): Brc1cccc2[nH]c3c(c12)CCNC3
InChIKey: AOMJWOGZKNQVBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 251.13, ALogP 2.58, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): Cc1ccc(Sc2nccc3sc(C(N)=O)cc23)cc1
InChIKey: JFLJTGZONHVXKC-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): CCc1cc2c(NCc3ccccc3)ncnc2s1
InChIKey: AAVTVGPMIUAKNN-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 269.37, ALogP 3.87, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CCc1cc2c(Sc3ccccn3)ncnc2s1
InChIKey: MTPZVCQHXWGZBV-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 273.39, ALogP 3.8, HBA 5, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): Cn1c2c(c3ccccc31)CCNCC2
InChIKey: ZBXDOQWPGBISAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C 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 = 123.03 nM (pChEMBL 6.909999847412109)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
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: 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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 181.3, ALogP 2.3, HBA 2, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2C12OCCCO2
InChIKey: FPCFCMNSACXKRQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 205.21, ALogP 1.23, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding activity against cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand.
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): Brc1cccc2[nH]c3c(c12)CCN=C3
InChIKey: FTDSATOEKTYHMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 249.11, ALogP 2.91, HBA 1, HBD 1, PSA 28.15, QED 0.74
Compound (SMILES): NCCc1c[nH]c2ccccc12
InChIKey: APJYDQYYACXCRM-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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 160.22, ALogP 1.67, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): CCc1cc2c(Sc3ccc(C)cc3)ncnc2s1
InChIKey: GXTORMHOCIKRJE-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.43, ALogP 4.71, HBA 4, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): CCc1cc2c(SCc3ccccc3)ncnc2s1
InChIKey: LOBIIJMFTNGTJQ-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 286.42, ALogP 4.55, HBA 4, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): COc1cccc2c3c([nH]c12)C=NCC3
InChIKey: LIUNAKJFUYIJFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for rat 5-hydroxytryptamine 2A receptor using [3H]DOB
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C=NCC3
InChIKey: VTEZDUSEJVSZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3
InChIKey: QYMDEOQLJUUNOF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 270.27, ALogP -0.74, HBA 5, HBD 1, PSA 115.54, QED 0.52
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(C(F)(F)F)cc3)cncc2s1
InChIKey: VIAAOSSEVPAHGM-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 354.38, ALogP 4.57, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C
InChIKey: MJRGSRRZKSJHOE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): CN1CCN2CC(c3ccccc3)c3ccccc3C2C1
InChIKey: JWDCLQHNIUCQJT-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 278.4, ALogP 3.12, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-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 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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.14, ALogP -1.06, HBA 8, HBD 0, PSA 123.2, QED 0.45
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards rodent 5-hydroxytryptamine 7 receptor
Measurement: Ki = 8010 nM (pChEMBL 5.099999904632568)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was tested for binding affinity towards 5-HT1C (5-HT1C) receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 179.22, ALogP 1.31, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccccn3)cccc12
InChIKey: QTTGUFALNOXXDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.41, ALogP 3.1, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VAYOSLLFUXYJDT-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity in displacing [3H]8-OH-DPAT from rat hippocampal 5-HT1A receptor.
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.44, ALogP 2.91, HBA 2, HBD 1, PSA 39.34, QED 0.94
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: BCGWQEUPMDMJNV-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 = 25118.86 nM (pChEMBL 4.599999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant full length CA4 by stopped-flow CO2 hydration method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
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: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
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: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 2943 nM (pChEMBL 5.53000020980835)
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 subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
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]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
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 Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 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): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1
InChIKey: AOJJSUZBOXZQNB-SNFLSGHGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): c1ccc2c(c1)cc1n2CCNC1
InChIKey: AEIDURNZWCNQIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 172.23, ALogP 1.74, HBA 2, HBD 1, PSA 16.96, QED 0.64
Compound (SMILES): COc1ccc2cc3n(c2c1)CCNC3
InChIKey: TXOXRFRYYDBUAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 202.26, ALogP 1.75, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): COc1ccc2c(c1)cc1n2CCNC1
InChIKey: OCHMVUBCWNSWJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 9930 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.75, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): c1ccc2c(c1)nc1n2CCNC1
InChIKey: CVGPZQMGLKRVJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 173.22, ALogP 1.14, HBA 3, HBD 1, PSA 29.85, QED 0.65
Compound (SMILES): c1ccc2oc(C3=NCCN3)cc2c1
InChIKey: YTJOHEUHUVBKSB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 186.21, ALogP 1.78, HBA 3, HBD 1, PSA 37.53, QED 0.74
Compound (SMILES): CCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: FVNZFSAGJPHSHT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 297.28, ALogP 4.12, HBA 3, HBD 1, PSA 42.24, QED 0.81
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: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
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: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): CCC1CCN=C(N)C1
InChIKey: CTTYZHUIOUHYSM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1
InChIKey: MTYAYRDXCSXATC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase isozyme IV isolated from bovine lung microsomes, by esterase assay method.
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): CCC1CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: YNKWXKPDLGJQBC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 297.28, ALogP 3.95, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: XCAOBUOTWGIJFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 297.28, ALogP 3.95, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc2ccccc12
InChIKey: ZFIFHAKCBWOSRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase isozyme IV isolated from bovine lung microsomes, by esterase assay method.
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 207.25, ALogP 1.49, HBA 2, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3
InChIKey: XJDJBMLMMBPNGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 269.22, ALogP 3.17, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FXNSVEQMUYPYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 hydrase assay method.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 200.26, ALogP -0.16, HBA 3, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): CN1CCCCC1=N
InChIKey: SPUOAGXTYHGYSF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 112.18, ALogP 1.08, HBA 1, HBD 1, PSA 27.09, QED 0.5
Compound (SMILES): NC1=NC(Cc2ccccc2)CCC1
InChIKey: SGCVJGBIFFHASJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 188.27, ALogP 2.14, HBA 2, HBD 1, PSA 38.38, QED 0.76
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3C(F)(F)F
InChIKey: NRQQDFFSJPVQFQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.22, ALogP 4.27, HBA 3, HBD 1, PSA 42.24, QED 0.58
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3C(F)(F)C(F)(F)F
InChIKey: YRBHIOJIJNNVRF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.23, ALogP 4.91, HBA 3, HBD 1, PSA 42.24, QED 0.56
Compound (SMILES): CN1Cc2c(C(=O)OCC3CC3)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: DRCWBQAOFNLXIV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 345.79, ALogP 2.68, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-2 adrenergic receptor in calf lung membranes.
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC1=CC(C)(C)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: NMPSQLMXBXAXQZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: In vitro antagonistic activity against human mineralocorticoid receptor (hMR); not active
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.29, ALogP 4.42, HBA 3, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CCC1CCN(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: UJFDYZLNPGPIRM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 311.3, ALogP 4.15, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): CCCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: VTRALRXIBUAIMP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 311.3, ALogP 4.51, HBA 3, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): COc1ccc(OC)c(C[C@@H](C)N)c1
InChIKey: LATVFYDIBMDBSY-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): C[C@H](N)Cc1c2ccoc2c(C(F)(F)F)c2ccoc12.Cl
InChIKey: OOIFSTYDVQDIPJ-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.25, ALogP 4.09, HBA 3, HBD 1, PSA 52.3, QED 0.77
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: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity for retinoic acid receptor RAR beta
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.36, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCC1Nc2cc3oc(=O)cc(C(F)(F)F)c3cc2CC1C
InChIKey: GTZWEKOQKQIWQD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro binding affinity at human androgen receptor transfected into COS cells.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.3, ALogP 4.19, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: MQBSPHKUEZQPIL-SNXMAQIISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Compound was evaluated for its binding affinity against NS3 protease
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1037.05
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-HUFXEGEASA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QOAXQANKSMHFKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase, alpha family (SINGLE PROTEIN), Thiomicrospira crunogena
UniProt: Q31FD6
Assay: Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
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 subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
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), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant cytosolic CA2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of M5-ACh receptor-FLASH/CFP expressed in HEK293 cells assessed as FRET signal
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O
InChIKey: ZIGMMUKDYCABPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.39, ALogP 2.47, HBA 6, HBD 0, PSA 64.43, QED 0.76
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-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.43, ALogP 3.15, HBA 7, HBD 0, PSA 76.79, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
InChIKey: CXOFVDLJLONNDW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium current measured using whole-cell patch clamp experiments in HEK-293 cells stably transfected with hNaV1.5 cDNA
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
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: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
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: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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 by fluorescence polarization assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
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, alpha family (SINGLE PROTEIN), Thiomicrospira crunogena
UniProt: Q31FD6
Assay: Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
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 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Ki value against murine carbonic anhydrase XIII
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.41, ALogP 0.39, HBA 5, HBD 3, PSA 132.35, QED 0.68
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GCQZFVAHUZIDRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: BDLSLORLEPSOGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.39, ALogP -0.43, HBA 8, HBD 3, PSA 158.13, QED 0.64
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-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.35, ALogP 2.32, HBA 7, HBD 0, PSA 107.57, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: UCAGLBKTLXCODC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase isozyme IV isolated from bovine lung microsomes, by esterase assay method.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 201.2, ALogP 0.03, HBA 3, HBD 2, PSA 97.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: RYKHXKKLCRPAJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human wild type carbonic anhydrase 2 Gln92Val mutant expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 201.25, ALogP -0.13, HBA 3, HBD 2, PSA 80.39, QED 0.71
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O
InChIKey: YVPJMZCJVHJOFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.25, ALogP 3.02, HBA 5, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CO)cc1
InChIKey: UULCVOIRJRJPQS-UHFFFAOYSA-N
Target: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 187.22, ALogP -0.17, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): N=C1CCCCN1
InChIKey: DHGUMNJVFYRSIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 98.15, ALogP 0.74, HBA 1, HBD 2, PSA 35.88, QED 0.46
Compound (SMILES): CN(N=O)c1cc(O)ccc1O
InChIKey: HCJOLYFWJWJPTJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 168.15, ALogP 1.22, HBA 4, HBD 2, PSA 73.13, QED 0.4
Compound (SMILES): Nc1ccccc1S(N)(=O)=O
InChIKey: YAZSBRQTAHVVGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VA
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=N
InChIKey: BWSMJWLWXNCHHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VB
Measurement: Ki = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 194.24, ALogP -1.39, HBA 6, HBD 2, PSA 101.83, QED 0.57
Compound (SMILES): Nc1nnc(S(N)(=O)=O)s1
InChIKey: VGMVBPQOACUDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human wild type carbonic anhydrase 2 Gln92Val mutant expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 180.21, ALogP -1.23, HBA 6, HBD 2, PSA 111.96, QED 0.56
Compound (SMILES): Nc1cccc(S(N)(=O)=O)c1
InChIKey: JPVKCHIPRSQDKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): NC1=Nc2ccccc2CC1
InChIKey: RREBANHDFAXBEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 146.19, ALogP 1.62, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): CCCC1CCN=C(N)C1
InChIKey: MEFVVPMWEUFYGI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CC1CCCC(N)=N1
InChIKey: UTJJCBMDCZDYKT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 112.18, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: HCODCRHNVCTCTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.11, ALogP 0.52, HBA 3, HBD 2, PSA 86.18, QED 0.59
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 314.86, ALogP 4.53, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c2ccoc2c(C(F)(F)F)c2ccoc12.Cl
InChIKey: OOIFSTYDVQDIPJ-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 283.25, ALogP 4.09, HBA 3, HBD 1, PSA 52.3, QED 0.77
Compound (SMILES): C[C@H](N)Cc1c2ccoc2c(Br)c2ccoc12.Cl
InChIKey: YDIDKNSMQNPNFC-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 294.15, ALogP 3.83, HBA 3, HBD 1, PSA 52.3, QED 0.78
Compound (SMILES): C[C@@H](N)Cc1c2ccoc2c(Br)c2ccoc12.Cl
InChIKey: YDIDKNSMQNPNFC-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to stimulate phosphoinositide hydrolysis in NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 294.15, ALogP 3.83, HBA 3, HBD 1, PSA 52.3, QED 0.78
Compound (SMILES): CC1CC(N)=NC(C)C1
InChIKey: RRCBYANJUIVMJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CCCCCCCCC#Cc1ccc2c(c1OC)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: DLMIREIQJNSNMF-URXFXBBRSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding affinity for protein kinase C epsilon
Measurement: Ki = 121.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.62, ALogP 4.29, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIKey: OBEJTRHPRSRHSZ-JSGCOSHPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from PKCdelta C1B domain
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 262.35, ALogP 1.18, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): COC(=O)C1=CCCN(C)C1
InChIKey: HJJPJSXJAXAIPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: M1 agonist activity estimated by rat superior cervical ganglion depolarization
Measurement: EC50 >= 220 nM (pChEMBL 6.6579999923706055)
Descriptors: MW 155.2, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Nc1nc(N)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1
InChIKey: GBVQWZXJDIIUCC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 350.4, ALogP 2.78, HBA 6, HBD 2, PSA 111.96, QED 0.57