lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2ccccc21
InChIKey: BMJBYWJCQGXHFI-SDNWHVSQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Dissociation constant of [3H]ZM-241385 binding to adenosine A2A receptor(AR)
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2587.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): O=C(O)c1ccc(O)cc1O
InChIKey: UIAFKZKHHVMJGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: IWOQWCKSTOAOMQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for in vitro binding affinity towards Dopamine receptor D1 in striatum using [3H]- SCH 23390 as radioligand
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 435.63, ALogP 4.64, HBA 5, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C-adrenergic receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter of rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): NCCCCc1c[nH]cn1
InChIKey: VJSUMPPMFYQOMP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 139.2, ALogP 0.69, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): C#CCN1CCCC1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BHBGOKVZFAQJAD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human Matrix metalloprotease-1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.48, ALogP 2.23, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter of rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A-adrenergic receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2ccccc21
InChIKey: BMJBYWJCQGXHFI-SDNWHVSQSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of full length human FAAH assessed as inhibition of 3[H]-anandamide hydrolysis preincubated for 3 hrs measured after 15 mins post substrate addition by cell-based assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards rat Adenosine A1 receptor using [3H]-DPCPX
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-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 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2991.4 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): O=C(O)c1ccc(O)cc1O
InChIKey: UIAFKZKHHVMJGS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-nisoxetine binding to Norepinephrine transporter from rat cortex
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): NCCCCc1c[nH]cn1
InChIKey: VJSUMPPMFYQOMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells incubated for 40 mins
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 139.2, ALogP 0.69, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-nisoxetine binding to Norepinephrine transporter from rat cortex
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C-adrenergic receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2ccccc21
InChIKey: BMJBYWJCQGXHFI-SDNWHVSQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha5beta1 integrin receptor in human K562 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 1 hr incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): O=C(O)c1ccc(O)cc1O
InChIKey: UIAFKZKHHVMJGS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- paroxetine binding to 5-HTT receptor, serotonin transporter
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- paroxetine binding to 5-HTT receptor, serotonin transporter
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): NCCCCc1c[nH]cn1
InChIKey: VJSUMPPMFYQOMP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cell membrane incubated for 60 mins
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 139.2, ALogP 0.69, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- paroxetine binding to 5-HTT receptor, serotonin transporter
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2ccccc21
InChIKey: BMJBYWJCQGXHFI-SDNWHVSQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 214.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of vascular cell adhesion molecule 1-induced cell adhesion
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]- R91150 binding to 5-hydroxytryptamine 2A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]- R91150 binding to 5-hydroxytryptamine 2A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]- R91150 binding to 5-hydroxytryptamine 2A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]- R91150 binding to 5-hydroxytryptamine 2A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2ccccc21
InChIKey: BMJBYWJCQGXHFI-SDNWHVSQSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: Inhibition of rat ovarian aromatase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha1/beta2 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Antagonist activity at alpha1beta2 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of ICAM-1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in ICAM-1 coated wells by fluorescence based assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]- mesulergine binding to 5-hydroxytryptamine 2C receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of [3H]pyrilamine binding to Histamine H1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]- mesulergine binding to 5-hydroxytryptamine 2C receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]- mesulergine binding to 5-hydroxytryptamine 2C receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]- mesulergine binding to 5-hydroxytryptamine 2C receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Binding affinity to alpha4beta7 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki > 770 nM (pChEMBL 6.113999843597412)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11215
Assay: Binding affinity to alphaMbeta2 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibrinogen coated wells by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]-iodosulpiride binding to Dopamine receptor D3
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 7356.8 nM (pChEMBL 5.130000114440918)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7