lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of purified recombinant FASN TE activity (unknown origin) using 4-MUH as substrate preincubated for 30 mins before substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha in human MCF-7:WS8 cells transfected with an estrogen response element assessed as suppression of estrogen-induced response incubated for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: Ki = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) expressed in mouse NIH/3T3 cells by R-SAT assay
Measurement: EC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by fluorescence polarization based IMAP assay
Measurement: IC50 = 67.13 nM (pChEMBL 7.170000076293945)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of purified recombinant FASN TE activity (unknown origin) using 4-MUH as substrate preincubated for 30 mins before substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor activity in terms of inhibition of [3H]dihydromorphine binding in rat brain membrane
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 8870.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: IC50 = 22662 nM (pChEMBL 4.639999866485596)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor short isoform (unknown origin) expressed in mouse NIH/3T3 cells by R-SAT assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human PANC1 cells assessed as inhibition of [14C]acetate incorporation preincubated for 4 hrs before [14C]acetate addition measured after 2 hrs by scintillation counting
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: cell accumulation of calcein in L-MDR1 cells
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-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 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: Ki = 15108 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of NS2B-NS3 protease in Zika virus Puerto Rico/PRVABC5 infected in African green monkey Vero cells assessed as antiviral activity by measuring reduction in virus-induced cytopathic effect preincubated with cells for 2 hrs followed by compound wash out and subsequent virus addition along with compound and measured after 6 days by inverted light microscopy
Measurement: EC50 = 13040 nM (pChEMBL 4.880000114440918)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of GST-tagged wild-type human CRBN incubated for about 3 hrs by HTRF assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for Opioid receptor kappa 1 was determined.
Measurement: Ki = 52.14 nM (pChEMBL 7.28000020980835)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 8.538 nM (pChEMBL 8.069999694824219)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2)
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal His6-tagged Zika virus NS2B (49 to 95 residues) - NS3 (1 to 170 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence based assay
Measurement: IC50 = 13040 nM (pChEMBL 4.880000114440918)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 was determined
Measurement: Ki = 113.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 3.456 nM (pChEMBL 8.460000038146973)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Mechanism based inhibition of human cytochrome P450 2D6 measured by dextromethorphan O-demethylation
Measurement: Ki = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 1517.9 nM (pChEMBL 5.820000171661377)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 8.966 nM (pChEMBL 8.050000190734863)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B assessed as inhibition of ethidium bromide efflux dose response curve based fluorometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 = 9499.9 nM (pChEMBL 5.019999980926514)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 4.963 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cell membranes assessed as reduction in [3H]serotonin uptake preincubated for 10 mins followed by [3H]serotonin addition measured after 20 mins by liquid scintillation counting method
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu in guinea pig ileum (GPI)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 3.991 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 7890.1 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 24229.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR
Measurement: EC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 1.962 nM (pChEMBL 8.710000038146973)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity at rat P2X4 receptor by cell-based calcium influx assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-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 = 7279.1 nM (pChEMBL 5.139999866485596)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Compound was tested for its inhibitory activity against Alpha-1 adrenergic receptor
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-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 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTPgammaS binding to human recombinant MOR
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Compound tested for its inhibitory activity against Histamine H1 receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-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 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Inhibitory activity against brain adenylate cyclase Histamine H2 receptor
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-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 = 5034.5 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46