lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)cc1CC(=O)NO
InChIKey: KQXGMTJRKMYIKU-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 272.3, ALogP 1.5, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: DCTRPSAPKPORBP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase I
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 410.65, ALogP 5.33, HBA 6, HBD 0, PSA 32.76, QED 0.39
Compound (SMILES): COc1ccc2cc(C(C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): NCc1ccc(Cl)cc1
InChIKey: YMVFJGSXZNNUDW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 141.6, ALogP 1.8, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](CO)[C@@H]1OC(C)=O
InChIKey: TWUWFRLZDWDJLT-MSLZVHJSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [20-3H]phorbol-12,13-dibutyrate (PDBU) binding to protein kinase C (alpha)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.51, ALogP 4.46, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: KJONHKAYOJNZEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.27, ALogP 2.38, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOCC1
InChIKey: MCYSYVGXDRTALC-UHFFFAOYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of hormone stimulated Adenylate cyclase activity in N18TG2 membranes.
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 398.51, ALogP 4.67, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: SZWYXJHTNGJPKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.48, ALogP 4.36, HBA 4, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): Cn1cc(C(=O)CCCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: XYTGXPHPSWJSCC-ZHACJKMWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against histone deacetylase HD2 enzyme.
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.37, ALogP 2.75, HBA 4, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MMUPBFDKDKPJNK-BSRHZMJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 405.59, ALogP 5.37, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): COc1ccc(OC)c(C(O)C(C)N)c1
InChIKey: WJAJPNHVVFWKKL-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 211.26, ALogP 1.08, HBA 4, HBD 2, PSA 64.71, QED 0.78
Compound (SMILES): CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: FRGRDUPCTIFEFM-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 585.72, ALogP 4.89, HBA 8, HBD 5, PSA 146.22, QED 0.14
Compound (SMILES): CC(C)(C)/[N+]([O-])=C/c1ccccc1
InChIKey: IYSYLWYGCWTJSG-XFXZXTDPSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Gallus gallus
UniProt: Q9YGX2
Assay: Uncompetitive inhibition of recombinant chicken RPE65 assessed as reduction in substrate Vmax and Km using DOPC:DLPC liposomes with all-trans-retinyl palmitate as substrate by Lineweaver-Burk analysis
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 177.25, ALogP 2.41, HBA 1, HBD 0, PSA 26.07, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CC(c2ccccc2)c2ccccc2)cc1
InChIKey: VKGLRQAYZIPUIR-OMLVWGSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 557.78, ALogP 8.13, HBA 3, HBD 0, PSA 26.79, QED 0.2
Compound (SMILES): CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: QTRGGBVZQYMUBP-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 527.64, ALogP 3.5, HBA 7, HBD 5, PSA 136.99, QED 0.2
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: LNQWNAMARSQTEL-KUMHGWDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity by inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from rat brain membranes
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 525.65, ALogP 5.87, HBA 5, HBD 0, PSA 62.32, QED 0.39
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: QSWLIXFWXBYMEU-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 561.66, ALogP 4.02, HBA 7, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CC(C)OC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NMWBSUPOLBWSNJ-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 543.64, ALogP 3.72, HBA 8, HBD 5, PSA 146.22, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: OLFVBZIOYZQFHE-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.59, ALogP 2.72, HBA 7, HBD 5, PSA 136.99, QED 0.24
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CN(C)Cc1ccc(CSCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: ZYKGNFBRZVTSQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: The compound was evaluated for the inhibition human of Butyrylcholinesterase I
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 382.6, ALogP 4.55, HBA 6, HBD 0, PSA 32.76, QED 0.5
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: LXOPRJUSISCNMX-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 612.79, ALogP 5.25, HBA 7, HBD 6, PSA 149.02, QED 0.1
Compound (SMILES): CC(C)NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: GCDVNVPWCPMBAU-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 542.66, ALogP 3.29, HBA 7, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): CCCCCCN(C)C(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: YMOLTQUYGLBVRU-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 612.79, ALogP 4.83, HBA 7, HBD 4, PSA 131.44, QED 0.16
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1.[Na+]
InChIKey: IOWVCRARDPNOED-OSWQSNKQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Compound was evaluated for inhibitory activity against HMG-CoA reductase in HepG2 cells
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 442.42, ALogP 2.51, HBA 7, HBD 3, PSA 121.36, QED 0.44
Compound (SMILES): C/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: NESNNVKHFUUNGQ-DAXSKMNVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 197.23, ALogP 1.14, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-AATRIKPKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1
InChIKey: ZJSUEWDIHUPPRO-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 292.34, ALogP 2.86, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1
InChIKey: WZHYQHKXXRMALW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 2, PSA 54.12, QED 0.75
Compound (SMILES): O=C(O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: AQDZTJDUYKBYKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 212.21, ALogP 2.37, HBA 2, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N
InChIKey: VMJKUCKTXMESQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human M4 muscarinic receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 566.17, ALogP 5.62, HBA 5, HBD 1, PSA 83.71, QED 0.39
Compound (SMILES): Cc1nccc2c1[nH]c1ccccc12
InChIKey: PSFDQSOCUJVVGF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1
InChIKey: MNJMLQKJRCXWRC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 579.72, ALogP 5.02, HBA 8, HBD 2, PSA 128.35, QED 0.24
Compound (SMILES): Fc1ccc(CN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: BYLRMZMKZKCWAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.51, ALogP 6.41, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CC)c1
InChIKey: FREUSOYKQUIGQQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 549.7, ALogP 5.18, HBA 7, HBD 2, PSA 133.11, QED 0.26
Compound (SMILES): c1ccc2c(c1)[nH]c1cnccc12
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: YDSZXMRCXLHXST-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 419.51, ALogP 6.27, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChIKey: CNBGNNVCVSKAQZ-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 = 4117.7 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.41, ALogP 3.42, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): CCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HZEVDVGPBUFIAW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R expressed in HEK293 cell membranes incubated for 1 hr by radioligand binding assay
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN2CCC(C)(C)C2=O)c1
InChIKey: NBDFXMDYBLSGLX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 659.85, ALogP 6.76, HBA 7, HBD 1, PSA 125.18, QED 0.24
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ncccn4)CC3)n(N)c(=O)c2c1C
InChIKey: FBVVCNRRXMQYPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory concentration against radioligand [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.59, ALogP 1.88, HBA 10, HBD 1, PSA 93.17, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: ZDQFLGSBTLYBIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: In vitro inhibitory concentration against radioligand [3H]5-HT binding to 5-hydroxytryptamine 1B receptor in rat striatal membrane
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.64, ALogP 3.1, HBA 9, HBD 1, PSA 76.62, QED 0.25
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CC2CC2)c2ccc(F)cc2)cc1
InChIKey: PMCPPYXVCCGLLE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.48, ALogP 5.48, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12
InChIKey: DMULVCHRPCFFGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested for the displacement of [3H]-8-OH- DPAT from rat brain 5-hydroxytryptamine 1A receptor
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(O)cc12
InChIKey: VTTONGPRPXSUTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity (Ki) to rat cortical membranes at 5-HT1B binding site by using [125 I] ICYP as a radioligand.
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: WDOKGNOTOAMJEX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.45, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1
InChIKey: WCFAGISVWLBGAX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.58, ALogP 7.42, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(N=C=S)cc2)CC1
InChIKey: VDKBIFPJULZUPU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (Opioid receptor delta 1)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.56, ALogP 4.87, HBA 4, HBD 0, PSA 35.91, QED 0.5
Compound (SMILES): CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-GOSISDBHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1
InChIKey: STMYXSKGGILJBE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.57, ALogP 2.11, HBA 5, HBD 1, PSA 65.12, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCN(C)C(=O)CN2CCCCC2=O)CC1
InChIKey: SGJZRVNMCHXQCC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.57, ALogP 2.07, HBA 5, HBD 0, PSA 56.33, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(=O)CC(=O)CN2CCCCC2=O)CC1
InChIKey: KBBRTQPTKZOUOZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 6043 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.53, ALogP 2.14, HBA 6, HBD 0, PSA 70.16, QED 0.58
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: NMMJQRFUTXRKRS-KZJWYMMGSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding ability against Luteinizing hormone-releasing hormone release in rat pituitary cells
Measurement: Kd = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 942.97, ALogP 7.3, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-HT1B receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): Cc1cc(-c2nc3ccccc3s2)ccc1N
InChIKey: IDBCUMFOZBUJCL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67649 nM (pChEMBL 4.170000076293945)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CC(C)Oc1cc(F)ccc1N1CCN(CCNC(=O)CN2CCCCC2=O)CC1
InChIKey: PQRGVSYFNXKMPS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.53, ALogP 1.86, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat brain membrane using [3H]-8-OH-DPAT as a selective ligand.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIKey: VVGRGSRZVVXEEN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.67, ALogP 4.93, HBA 7, HBD 2, PSA 133.11, QED 0.3
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: CYUGXTVDOUZASH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.57, ALogP 6.7, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@H]1C
InChIKey: MLQRZXNZHAOCHQ-KNQAVFIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex using [3H]8-OH-DPAT as a radioligand
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccc3ccccc3c2O1
InChIKey: VFKQPDBDZNBCKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat brain membrane using [3H]-8-OH-DPAT as a selective ligand.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.55, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat brain membrane using [3H]-8-OH-DPAT as a selective ligand.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C/C=C/C(=O)CN2CCCCC2=O)CC1
InChIKey: KSRMLSMXMVIXSF-BQYQJAHWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.54, ALogP 2.73, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: OIRDTQYFTABQOQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CC(=O)CN2CCCCC2=O)CC1
InChIKey: UTACGRWSJNDCLR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.55, ALogP 1.93, HBA 6, HBD 1, PSA 73.32, QED 0.66
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1
InChIKey: NCXZEVAISDJVIG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 488.4, ALogP 7.57, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1
InChIKey: ZBKITZYQNFJNIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 329.39, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2c(ccc3ccccc23)O1
InChIKey: CPZXZWSBPRKTEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat brain membrane using [3H]-8-OH-DPAT as a selective ligand.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 436.55, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@@H]1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat brain membrane using [3H]-8-OH-DPAT as a selective ligand.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC.[Cl-]
InChIKey: APUCCVGQZPNXIO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 606.87, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): Cc1noc(C2=CCCN(C)C2)n1
InChIKey: BKFJSSZEZLOHAQ-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 179.22, ALogP 1.1, HBA 4, HBD 0, PSA 42.16, QED 0.65
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CO)c1)C(=O)CCCC2
InChIKey: JBRKIZWDQQOPCK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 562.69, ALogP 5.36, HBA 8, HBD 2, PSA 127.32, QED 0.26
Compound (SMILES): CCCCc1nc(Cl)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: KSOOVOZETWHNBV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 542.06, ALogP 5.1, HBA 7, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2
InChIKey: GUILESAVAVIDIH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 546.69, ALogP 6.17, HBA 7, HBD 1, PSA 107.09, QED 0.26
Compound (SMILES): Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIKey: JMPFSEBWVLAJKM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 663.08, ALogP 7.12, HBA 3, HBD 2, PSA 73.12, QED 0.29
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: LUFXWRGOFGFWQK-IUMIYALLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 934.56, ALogP 7.18, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CC(C)[C@@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: FJEFLHYWSUMBKN-GVWQBGCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.54, ALogP 5.05, HBA 3, HBD 1, PSA 38.49, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCOC(=O)CN2CCCCC2=O)CC1
InChIKey: NJIMRYVDUQIHPS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 403.52, ALogP 2.15, HBA 6, HBD 0, PSA 62.32, QED 0.62
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: MASIMUDHAIYCMI-DEDQJDAQSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding ability against Luteinizing hormone-releasing hormone release in rat pituitary cells
Measurement: Kd = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 969.01, ALogP 7.83, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): O=C(CN1CCCCC1=O)NCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: HJDROFKHSGSZLZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 460.47, ALogP 2.02, HBA 5, HBD 1, PSA 65.12, QED 0.6
Compound (SMILES): CCCc1nc(Cl)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: XYHBLDIJAJYURE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.03, ALogP 4.71, HBA 7, HBD 2, PSA 133.11, QED 0.32
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C
InChIKey: XPNNHFRRFNZYAS-VOJQBVHPSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding ability against Luteinizing hormone-releasing hormone release in rat pituitary cells
Measurement: Kd = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 938.53, ALogP 6.78, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCNC(=O)CN2CCCCCC2=O)CC1
InChIKey: XHBOWUOETHUEOP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.57, ALogP 2.11, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1
InChIKey: KEQNBNIXVZSUDE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 1.34, HBA 5, HBD 1, PSA 65.12, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCNC(=O)CN2CCCCC2=O)CC1
InChIKey: IIRJWNCOXHFIBK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.54, ALogP 1.72, HBA 5, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): CCOC(=O)C1CCC(=O)N1CC(=O)NCCN1CCN(c2ccccc2OC(C)C)CC1
InChIKey: VRPBNMBLMZTHCA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.58, ALogP 1.27, HBA 7, HBD 1, PSA 91.42, QED 0.53
Compound (SMILES): C[C@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-YFKPBYRVSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-RXMQYKEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CNCCc1cnc[nH]1
InChIKey: PHSPJQZRQAJPPF-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 125.17, ALogP 0.17, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): Cc1ncc(CCN)[nH]1
InChIKey: XDKYTXBAVJELDQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 184.11, ALogP 1.21, HBA 5, HBD 1, PSA 106.51, QED 0.55
Compound (SMILES): c1csc(-c2cn3c(n2)SCC3)c1
InChIKey: SSOPPFVENQERAP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 208.31, ALogP 2.72, HBA 4, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Cc1nc[nH]c1CCN
InChIKey: UGYXPZQILZRKJJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: CWBUUUHKRWGIGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.53, ALogP 5.23, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: ACSIXWWBWUQEHA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.89, ALogP 0.43, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N)s2)cc(C(C)(C)C)c1O
InChIKey: ZCHIJNKLPIPVGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 305.45, ALogP 4.09, HBA 5, HBD 2, PSA 72.03, QED 0.83
Compound (SMILES): C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): C/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: HXRBAVXGYZUSED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 212.32, ALogP 1.24, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Cn1cnc(CCN)c1
InChIKey: FHQDWPCFSJMNCT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to histamine H4 receptor (unknown origin)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 125.17, ALogP -0.08, HBA 3, HBD 1, PSA 43.84, QED 0.6
Compound (SMILES): CNC(C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition and measured after 6 mins
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2c(O)c(O)ccc12
InChIKey: NWQBYMPNIJXFNQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN(C)CCCSC(=N)N
InChIKey: OLHQOJYVQUNWPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 161.27, ALogP 0.56, HBA 3, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2cc(O)cc(O)c12
InChIKey: QNVWGEJMXOQQPM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(O)ccc12
InChIKey: HSHNITRMYYLLCV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: HXVZGASCDAGAPS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 218.21, ALogP 2.03, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): COC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: YRNMDWOVAZLMDY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 234.21, ALogP 1.21, HBA 5, HBD 1, PSA 76.74, QED 0.62