lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: UBOAZJGOUUQMNL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.49, ALogP 1.35, HBA 11, HBD 3, PSA 143.76, QED 0.3
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(C(=O)O)(C(=O)O)O3)c2nc(-c3ccco3)nn12
InChIKey: XAJRAZXSOMHMEV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.42, ALogP 1.59, HBA 12, HBD 3, PSA 193.12, QED 0.28
Compound (SMILES): C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12
InChIKey: NJSMWLQOCQIOPE-OCHFTUDZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.47, ALogP 1.76, HBA 8, HBD 4, PSA 97.56, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N/N=C/C(Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: ZXJNTMWTKAJDGW-DSYSVQGGSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibition of chymotrypsin-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 7.8
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 380.45, ALogP 1.65, HBA 4, HBD 3, PSA 99.66, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N/N=C/CNC(=O)c1ccccc1
InChIKey: BIRIHHNVCDUDTB-JSJZUPIVSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5.5
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.32, ALogP 0.04, HBA 4, HBD 3, PSA 99.66, QED 0.51
Compound (SMILES): CN(CCF)Cc1ccccc1Sc1ccc(I)cc1N
InChIKey: GJOZXTQPKPBRAE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.3, ALogP 4.43, HBA 3, HBD 1, PSA 29.26, QED 0.56
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(/C=C/I)cc1N
InChIKey: JAURUKPBSNINJP-MDZDMXLPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.32, ALogP 4.89, HBA 3, HBD 1, PSA 29.26, QED 0.56
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(C(=O)[O-])(C(=O)[O-])O3)c2nc(-c3ccco3)nn12.[Na+].[Na+]
InChIKey: VAVPESRAQRWHGS-UHFFFAOYSA-L
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.42, ALogP 1.59, HBA 12, HBD 3, PSA 193.12, QED 0.28
Compound (SMILES): CNCc1ccccc1Sc1ccc(Br)cc1N
InChIKey: OEYJOGIFUAIGJM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 323.26, ALogP 3.9, HBA 3, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1N
InChIKey: KPKLDBBNSFWOFA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.29, ALogP 4.09, HBA 3, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: RRONHWAVOYADJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.33, ALogP 2.61, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): O=c1n(CCCC2CCCC2)nnn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: GCRTUWDFTYDUFB-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against the cloned human Beta-1 adrenergic receptor was measured by its by its ability to stimulate adenylyl cyclase
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 591.74, ALogP 3.46, HBA 10, HBD 3, PSA 144.03, QED 0.19
Compound (SMILES): CCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: IRCYGJPCVBVIGB-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 3, PSA 118.25, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)N(C)[C@H]2CCCC[C@@]23CCCN3C)cc1
InChIKey: SVDFQOGPLWODAK-PKOBYXMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.45, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): S=P(N1CC1)(N1CC1)N1CC1
InChIKey: FOCVUCIESVLUNU-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.22, ALogP 0.16, HBA 1, HBD 0, PSA 9.03, QED 0.46
Compound (SMILES): Cn1c2c(c(=O)c3ccccc31)CCC(C)(C)O2
InChIKey: ZMHAAVLGKGXDBY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.31, ALogP 2.64, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: In vitro effective concentration for agonist activity on rat Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected CHO-K1 cells
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 360.84, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: VSRNINGYFSXXGJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit Serotonin transporter
Measurement: IC50 = 33.91 nM (pChEMBL 7.46999979019165)
Descriptors: MW 592.79, ALogP 6.16, HBA 4, HBD 6, PSA 141.82, QED 0.1
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: COSYVLIRDFEWDN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit Serotonin transporter
Measurement: IC50 = 47.76 nM (pChEMBL 7.320000171661377)
Descriptors: MW 564.73, ALogP 5.38, HBA 4, HBD 6, PSA 141.82, QED 0.14
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1
InChIKey: ATQMRMGXINTJHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 520.63, ALogP 5.58, HBA 6, HBD 0, PSA 71.7, QED 0.35
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccc(CN5CCN(C)CC5)o4)nc23)nn1C
InChIKey: BOMFNSUAEWGFHP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.51, ALogP 1.32, HBA 11, HBD 1, PSA 106.54, QED 0.5
Compound (SMILES): Nc1cccc(B(O)O)c1
InChIKey: JMZFEHDNIAQMNB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 136.95
Compound (SMILES): OB(O)c1ccccc1
InChIKey: HXITXNWTGFUOAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 121.93
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C
InChIKey: JRNUKVFYILMMLX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-]
InChIKey: HOZOZZFCZRXYEK-UHFFFAOYSA-M
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2nc[nH]c21
InChIKey: SIQPXVQCUCHWDI-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 194.19, ALogP -0.18, HBA 4, HBD 2, PSA 83.54, QED 0.7
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: JUJQGTXZIQGMJE-FYWRMAATSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: CCJCVFDNMOHXKD-FYWRMAATSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: JOXSTTNEVMTGKF-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: TYZROVQLWOKYKF-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.35, ALogP 1.12, HBA 5, HBD 1, PSA 71.11, QED 0.89
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCCC1)C2.[I-]
InChIKey: PJUALTWRJIYAHC-LPOVJKNVSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 was determined in calf brain membrane
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 358.5, ALogP 3.24, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): C[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)CC1.[I-]
InChIKey: LVBIAEARUYKZRD-BOXHHOBZSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 was determined in calf brain membrane
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 346.49, ALogP 3.24, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: RUQBAFIWHCWACH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 298.31, ALogP 1.28, HBA 9, HBD 2, PSA 112.09, QED 0.59
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(CN4CCOCC4)o3)nn12
InChIKey: GYPRVBBSXWSJFC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 2.39, HBA 10, HBD 1, PSA 112.53, QED 0.42
Compound (SMILES): C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: HOOSGZJRQIVJSZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.45, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: BUPXLNFYXPSBGC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.5, ALogP 3.18, HBA 10, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: VDRDKKLNMTZAMF-GHRIWEEISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: USQJGTQEUASCDF-QGOAFFKASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIKey: DMJNNHOOLUXYBV-PQTSNVLCSA-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 383.47, ALogP -0.31, HBA 6, HBD 3, PSA 110.18, QED 0.56
Compound (SMILES): CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIKey: HVOOLKXFKGSNFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.46, ALogP 3.36, HBA 10, HBD 3, PSA 136.43, QED 0.36
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)O)cc3)nn12
InChIKey: GWKPSJVVEIUIBY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP 2.43, HBA 9, HBD 2, PSA 133.45, QED 0.4
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccccc3)nn12
InChIKey: VVMOQQWICVMRIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.92, QED 0.54
Compound (SMILES): O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
InChIKey: PHLBKPHSAVXXEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of 8-OH-DPAT from human 5-HT1AR in human brain frontal cortex incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 371.87, ALogP 2.36, HBA 6, HBD 0, PSA 45.78, QED 0.69
Compound (SMILES): COc1ccc(Nc2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)cc1
InChIKey: YSARQOUDKLYUTQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.38, ALogP 2.61, HBA 10, HBD 2, PSA 121.32, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)c(N4CCN(C)CC4)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: HVXDWPXMPDWBAE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 502.54, ALogP 2.68, HBA 11, HBD 2, PSA 130.88, QED 0.37
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1CCCc1ccccc1
InChIKey: UKNAWBIMMPPIBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.49, ALogP 3.67, HBA 9, HBD 1, PSA 100.06, QED 0.43
Compound (SMILES): CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChIKey: NNYBQONXHNTVIJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 3.38, HBA 2, HBD 2, PSA 62.32, QED 0.91
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]-NMS displacement.
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: NBQKINXMPLXUET-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 481.51, ALogP 4.63, HBA 7, HBD 2, PSA 123, QED 0.29
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(O)cc3)nn12
InChIKey: NVZPXCAHWZJVHG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.4, ALogP 2.67, HBA 8, HBD 2, PSA 107.15, QED 0.5
Compound (SMILES): CCOc1ccccc1-c1nc2c3cnn(CCc4ccccc4)c3nc(N)n2n1
InChIKey: XYZIYVQZMNJYBH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.46, ALogP 3.36, HBA 8, HBD 1, PSA 96.15, QED 0.47
Compound (SMILES): CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIKey: VRBKIVRKKCLPHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.02, ALogP 3.55, HBA 7, HBD 0, PSA 55.53, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(-c2nc3c4cnn(CCc5ccccc5)c4nc(N)n3n2)cc1
InChIKey: QXUUJXYXTIKCSF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.49, ALogP 2.91, HBA 10, HBD 1, PSA 122.45, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: GJFVCSIWUJNFMJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 450.48, ALogP 3.65, HBA 10, HBD 2, PSA 124.4, QED 0.39
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: HHAOUXZZQFSSJV-FOWTUZBSSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-PKNMDTBHSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CN(C)CCN(C)C(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: QDIDITZTHXPBSB-JQIJEIRASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 333.44, ALogP 3.04, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: UCMCIMRDJCGRNT-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1613.86
Compound (SMILES): CN(C)CCN(C)C(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OPLKWFZZUZVAEU-GHRIWEEISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 333.44, ALogP 3.04, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: IAVVJRZRDIWUJA-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: WJCNZQLZVWNLKY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 201.25, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: ITTZJEYXTVMDSM-FOWTUZBSSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O
InChIKey: BZMKNPGKXJAIDV-VAWYXSNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.56, ALogP 5.8, HBA 4, HBD 2, PSA 79.29, QED 0.55
Compound (SMILES): CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: MZDYABXXPZNUCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 478.64, ALogP 4.47, HBA 5, HBD 2, PSA 80.81, QED 0.56
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: UCQSBGOFELXYIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24T
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 667.74, ALogP 6.52, HBA 8, HBD 2, PSA 97.6, QED 0.16
Compound (SMILES): CCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JOLJIIDDOBNFHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic activity against M1 muscarinic receptor expressed in NIH 3T3 cells
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 281.42, ALogP 3.22, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CN(C)CCC1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OBCGRJKQZYJHMU-SFQUDFHCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.38, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(C)CCC1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: GVOLYPPAXQIHQQ-JQIJEIRASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 276.38, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Cc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
InChIKey: VNNPKITYMMVTIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 166.18, ALogP 0.09, HBA 5, HBD 1, PSA 63.31, QED 0.64
Compound (SMILES): CN1CCN(C(=O)C2=C/C(=C\c3ccncc3)c3ccccc32)CC1
InChIKey: VWJYXQWEMPOSAS-SAPNQHFASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.42, ALogP 2.79, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21
InChIKey: DSEJCLDJIFTPPH-FMIVXFBMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1612.13 nM (pChEMBL 5.789999961853027)
Descriptors: MW 510.68, ALogP 5.56, HBA 4, HBD 0, PSA 67.65, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: YSZYFTORTNQDNC-NKSUJDJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 786.86, ALogP -1.52, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O
InChIKey: FGGYJWZYDAROFF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Compound was tested for inhibitory activity against LTD4 (leukotriene).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.57, ALogP 5.16, HBA 7, HBD 2, PSA 119.36, QED 0.29
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
InChIKey: OZGNYLLQHRPOBR-DHZHZOJOSA-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 = 9865.3 nM (pChEMBL 5.010000228881836)
Descriptors: MW 287.41, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CC(=O)OC1CN2CCC1CC2
InChIKey: WRJPSSPFHGNBMG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CSc1c2c(nc(NC(=O)Cc3ccc(CC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIKey: PPKKSLWWZOBHPQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.58, ALogP 4.37, HBA 9, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: OMYFTZZTQULVGM-LDADJPATSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CN(C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12
InChIKey: BOTXZPXSICDQHE-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.37, ALogP 2.12, HBA 6, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
InChIKey: FBQPGGIHOFZRGH-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 = 909.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.49, ALogP 4.48, HBA 4, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCNc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
InChIKey: LFBRGRYXSNFOQV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 460.45, ALogP 2.61, HBA 11, HBD 2, PSA 133.63, QED 0.39
Compound (SMILES): CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: QXPNCZJTKXSGQY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Tested for inhibition of arachidonic acid(AA) release from CHO cells in Human
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 665.77, ALogP 6.98, HBA 7, HBD 2, PSA 88.37, QED 0.17
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
InChIKey: MFZWMTSUNYWVBU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.49, ALogP 3.66, HBA 5, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2)n1C
InChIKey: VEQOALNAAJBPNY-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 188.23, ALogP 1.48, HBA 3, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21
InChIKey: ZPMKQFOGINQDAM-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.41, ALogP 4.18, HBA 1, HBD 0, PSA 23.06, QED 0.61
Compound (SMILES): NC(C(=O)O)c1ccc(P(=O)(O)O)cc1
InChIKey: JRQRKFDFHAPMGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist potency against cloned Metabotropic glutamate receptor 8 (mGluR-8).
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 231.14, ALogP -0.43, HBA 3, HBD 4, PSA 120.85, QED 0.52
Compound (SMILES): CN(C)CCNc1ccc(CO)c2sc3ccc(O)cc3c(=O)c12
InChIKey: YDQFGJFCLNZQJY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 > 43816 nM (pChEMBL 4.357999801635742)
Descriptors: MW 344.44, ALogP 2.59, HBA 6, HBD 3, PSA 72.8, QED 0.62
Compound (SMILES): CSc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
InChIKey: JEUBWTWZNZWFQP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.48, ALogP 2.9, HBA 11, HBD 1, PSA 121.6, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)c3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: BUQOFLIIFITOQJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR N27A mutant expressed in COS7 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 698.8, ALogP 8.09, HBA 7, HBD 1, PSA 76.34, QED 0.16
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: IRPSOMIAYKIXLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.85, ALogP 3.62, HBA 7, HBD 1, PSA 86.92, QED 0.51
Compound (SMILES): c1ccc(CC2NCCc3ccccc32)cc1
InChIKey: YRYCIFUZSUMAAY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 223.32, ALogP 3.12, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): c1csc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: JUZZEWSCNBCFRL-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Torpedo californica
UniProt: P02710
Assay: Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes by scintillation counting method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 249.42, ALogP 4.39, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C/C=C\c1ccccc1)Cc1cccc2ccccc12
InChIKey: OZGNYLLQHRPOBR-FLIBITNWSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.41, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIKey: FJIKWRGCXUCUIG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.19, ALogP 3.13, HBA 3, HBD 1, PSA 52.9, QED 0.87
Compound (SMILES): CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 278.31, ALogP 0.19, HBA 7, HBD 0, PSA 78.89, QED 0.73
Compound (SMILES): CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@@H]21
InChIKey: RMZBFAYJNSPNBO-WCQYABFASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]MLA binding to rat alpha7 nicotinic acetylcholine receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 227.12
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1
InChIKey: SSJYJFFFLMEYNY-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 201.08
Compound (SMILES): CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: KRMDCWKBEZIMAB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
InChIKey: KVSKGMLNBAPGKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.92, ALogP 4.93, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 295.41, ALogP 1.32, HBA 3, HBD 2, PSA 65.2, QED 0.84
Compound (SMILES): CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cloned Nav1.5 channel expressed in chinese hamster CHO cells assessed as tonic inhibition after 5 mins by patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-DVTGEIKXSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: XSYGBVSQKPLETJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine radioligand for the Muscarinic acetylcholine receptor M1 in rat brain
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
InChIKey: IYIKLHRQXLHMJQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
InChIKey: IDBPHNDTYPBSNI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.53, ALogP 1.38, HBA 8, HBD 0, PSA 85.49, QED 0.61
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.43, ALogP 1.77, HBA 5, HBD 2, PSA 91.67, QED 0.78
Compound (SMILES): CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
InChIKey: XSVMFMHYUFZWBK-NSHDSACASA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BuChE after 120 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 250.34, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCCCCNC(=O)Nc1ccccc1Cl
InChIKey: MCGQZPBZSRMELE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 767.37, ALogP 7.12, HBA 5, HBD 6, PSA 153.45, QED 0.07
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at rat brain norepinephrine transporter
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound is evaluated in vitro for the inhibition single mutant of HIV-1 RTS (K103 N)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: BCEHBSKCWLPMDN-MGPLVRAMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 60 mins
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 349.32, ALogP 2.18, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIKey: MBUVEWMHONZEQD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.91, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.68