lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: UPOLKOFRKCTCHD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 292.38, ALogP 3.68, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: FDHPZDXAAGIHFC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC
InChIKey: AYKYANCQUONAPE-NRFANRHFSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Fc1cccc(C(Oc2ccccc2F)C2CCNCC2)c1
InChIKey: CGFGPOSORWVEJK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Brc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: MCGNJPDUTMUJIM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 346.27, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCCCCCSCC(=O)C(F)(F)F
InChIKey: JKYLDTTWQQEIHX-UHFFFAOYSA-N
Target: Liver carboxylesterase B-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63010
Assay: Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver microsomes using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 228.28, ALogP 3.43, HBA 2, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): Fc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: LMQZPTBDMFOAIM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): Fc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: LTJYRADDZMINOQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats
Measurement: Ki = 111.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Displacement of [3H]-SB222200 from rat NK3R after 90 mins by scintillation counting analysis
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-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 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC
InChIKey: AYKYANCQUONAPE-OAQYLSRUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-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 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid receptor mu 1
Measurement: IC50 = 8583 nM (pChEMBL 5.070000171661377)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): Fc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IRVFAMCTNGNNCP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: Ki = 520.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: XWKDJWUGOIMATK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.82, ALogP 4.46, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): N#Cc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: UPOLKOFRKCTCHD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: Ki = 110.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 292.38, ALogP 3.68, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: FDHPZDXAAGIHFC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-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 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Fc1cccc(C(Oc2ccccc2F)C2CCNCC2)c1
InChIKey: CGFGPOSORWVEJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: Ki = 376.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: LMQZPTBDMFOAIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): Fc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: LTJYRADDZMINOQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Substance P from human NK1R after 90 mins by scintillation counting analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): Fc1cccc(OC(c2cccc(F)c2)C2CCNCC2)c1
InChIKey: STYXBCSSCAAJQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-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 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioid receptor delta 1
Measurement: IC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): c1ccc(C(Oc2cccc3ccccc23)C2CCNCC2)cc1
InChIKey: KPDJDJHGSVDTMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 317.43, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-neurokinin A from human NK2R after 90 mins by scintillation counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor from rat forebrain using [3H]ketanserin as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-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 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioid receptor delta 1
Measurement: IC50 = 182.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): c1ccc(C(Oc2cccc3ccccc23)C2CCNCC2)cc1
InChIKey: KPDJDJHGSVDTMY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 317.43, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: IC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Affinity of [125I]-MePhe7-NKB towards Tachykinin receptor 3-CHO cell membranes(n=3-8)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Inhibition of LuxR-dependent quorum sensing in Vibrio fischeri assessed as reduction of 3-oxo-C6-HSL-induced bioluminescence intensity
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7741.2 nM (pChEMBL 5.110000133514404)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioid receptor delta 1
Measurement: IC50 = 14.07 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): c1ccc(C(Oc2cccc3ccccc23)C2CCNCC2)cc1
InChIKey: KPDJDJHGSVDTMY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 317.43, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Affinity of [125I]NKA towards Tachykinin receptor 2-CHO cell membranes (n=3-8)
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Affinity of [3H]- substance P towards Tachykinin receptor 1-CHO cell membranes (n=3-8)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-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 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed in COS-1 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Ability to displace [125I]NKA from Tachykinin receptor 2 in rat deodenum membrane
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-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 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 16093.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-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 = 1222 nM (pChEMBL 5.909999847412109)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Ability to displace [3H]senktide succinyl-[Asp9MePhe8]-SP (6-13)} from Tachykinin receptor 3 of guinea pig cerebral cortex membrane
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-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 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for binding affinity against human Tachykinin receptor 3 in CHO cells
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-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 scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-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 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2540 nM (pChEMBL 5.59499979019165)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-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 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Equilibrium binding affinity to guinea pig NK3 receptor expressed in HEK293 cells
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-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 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-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 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta (delta) ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Apparent binding affinity to guinea pig NK3 receptor expressed in HEK293 cells
Measurement: Kd = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-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 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta ligand binding domain transfected in african green monkey COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912)
Measurement: IC50 = 4045 nM (pChEMBL 5.389999866485596)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
Measurement: Kd = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): O=C1NCCN1c1ncc([N+](=O)[O-])s1
InChIKey: RDXLYGJSWZYTFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.21, ALogP 0.58, HBA 5, HBD 1, PSA 88.37, QED 0.58