lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([P@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: DZWVTHAIOWIVNT-ZQHDKMAOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 444.35, ALogP 3.02, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COc1ccc([P@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: YYRRVFYCIQQYHU-JWRCQZCYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 426.36, ALogP 2.73, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: YMNMPQRISIFNCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro inhibitory concentration against radioligand [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in pig cortical membrane
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.65, ALogP 4.16, HBA 8, HBD 1, PSA 73.38, QED 0.25
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-DNOBIOAJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RWVIMCIPOAXUDG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCc2ccccc21
InChIKey: FGDQQAHGMHOQDV-WVQWTBLQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 490.6, ALogP 3.56, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GASXZKAGQYGRIY-YMVNVKPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1534.89
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
InChIKey: PAQZZCOZHPGCFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.51, ALogP 2.78, HBA 5, HBD 3, PSA 84.78, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-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 = 20832.9 nM (pChEMBL 4.679999828338623)
Descriptors: MW 536.89, ALogP 12.61, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2 (VEGFR-2)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 371.36, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1
InChIKey: IGMQBINYIPIDJQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: In vitro inhibition of Mast/stem cell growth factor receptor (c-Kit kinase) expressed in baculovirus
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 430.51, ALogP 6.16, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey: WVYADZUPLLSGPU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: RDJGLLICXDHJDY-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.27, ALogP 3.67, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1cnc(C(=O)O)c[n+]1[O-]
InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 154.12, ALogP -0.28, HBA 3, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21
InChIKey: ZFFCQXUXSGUXST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 604.76, ALogP 5.75, HBA 8, HBD 4, PSA 116.4, QED 0.19
Compound (SMILES): O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: LLSCXYAYBZEUTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 606.78, ALogP 5.21, HBA 8, HBD 6, PSA 116.4, QED 0.1
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: BCDWFVITTFIUNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.4, ALogP 2.34, HBA 4, HBD 4, PSA 58.2, QED 0.51
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC
InChIKey: CGVWPQOFHSAKRR-NDEPHWFRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by fluorescence polarization assay
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 603.72, ALogP 5.02, HBA 9, HBD 0, PSA 117.15, QED 0.13
Compound (SMILES): COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: UPKQNCPKPOLASS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Concentration required for 50% inhibition at binding site of human P-Glycoprotein (P-gp) in one-affinity model
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 440.58, ALogP 4.75, HBA 6, HBD 1, PSA 72.74, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-ZFJSRUIDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCc2ccccc21
InChIKey: FGDQQAHGMHOQDV-NGXZDTIWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.6, ALogP 3.56, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 measured as intracellular calcium responses at 10 nM (Rvb = 7 to 14 pM)
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c1
InChIKey: LTPWRNUOYXUBGY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 353.47, ALogP 2.56, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: WNAQOLSMVPFGTE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.74, ALogP 4.05, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: LCDNIOLBPDHUNV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 11.29 nM (pChEMBL 7.949999809265137)
Descriptors: MW 374.87, ALogP 2.3, HBA 5, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: KHKGTPJPBOQECW-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 427.37, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2ccccc12
InChIKey: JIFZJJHUCHFIGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat dopamine D2 receptor using [11C] radiotracer
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 486.44, ALogP 5.49, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: WIYPXJWKJSYBKF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: DTWIWINSMXUYHB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.42, ALogP 5.48, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(-c2cccc3ccccc23)cc1
InChIKey: PKQVYJOPUCLLCD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by [3H]acetyl histone peptide assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 263.3, ALogP 3.63, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1E receptor in CHO cells using [3H]5-HT as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: GXGVZZFPDOETFM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against human Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 252.32, ALogP 2.16, HBA 4, HBD 2, PSA 49.31, QED 0.88
Compound (SMILES): c1cnc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: CMDSTJSCXRZEFV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against human Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 253.31, ALogP 1.56, HBA 5, HBD 2, PSA 62.2, QED 0.87
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PUJBYHNHFFSJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in bovine brain
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 467.74, ALogP 6.09, HBA 3, HBD 2, PSA 44.37, QED 0.31
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FBLHWWHWLOLXDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in bovine brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.69, ALogP 5.31, HBA 3, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): O=C(CCc1ccccc1)NO
InChIKey: HYBGBWAPFWWJRE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 165.19, ALogP 1.12, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MADMAPUCTHVXHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in bovine brain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.8, ALogP 6.87, HBA 3, HBD 2, PSA 44.37, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)NO
InChIKey: FPOQLQZHRCEVOT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 151.16, ALogP 0.73, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): CO/N=C/c1ccccc1NCC1=NCCN1
InChIKey: PTJZNEIRBPOVRN-LZYBPNLTSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against human Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 232.29, ALogP 1.08, HBA 5, HBD 2, PSA 58.01, QED 0.59
Compound (SMILES): c1ccc(-c2ncco2)c(NCC2=NCCN2)c1
InChIKey: PBLOKLHEMAJIKI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against human Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): c1ccc(-c2ccno2)c(NCC2=NCCN2)c1
InChIKey: LQBHYWDFUZWZET-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against human Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): Cc1ncoc1-c1ccccc1NCC1=NCCN1
InChIKey: KUBADPQAWRUMPM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against human Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2cccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c2)cc1
InChIKey: NKVSVXNFJOOTMR-CLOONOSVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Receptor binding assay(Beta-2 adrenergic receptor) carried out with membranes prepared from human recombinant Sf9 cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 516.06, ALogP 3.82, HBA 6, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FUQCILPMICPJAL-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Receptor binding assay(Beta-2 adrenergic receptor) carried out with membranes prepared from human recombinant Sf9 cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.86, ALogP 3.09, HBA 4, HBD 4, PSA 81.59, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: ILTMQKYWOPLCSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1E receptor in CHO cells using [3H]5-HT as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): COc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SLHHOJZYTMNFRR-OKXSDPAFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 458.37, ALogP 3.41, HBA 5, HBD 2, PSA 88.1, QED 0.38
Compound (SMILES): COc1ccc([P@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: DZWVTHAIOWIVNT-ZQHDKMAOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 444.35, ALogP 3.02, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COc1ccc([P@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: YYRRVFYCIQQYHU-JWRCQZCYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.36, ALogP 2.73, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: YMNMPQRISIFNCA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro inhibitory concentration against radioligand [3H]spiperone binding to Dopamine receptor D2 in rat striatal membrane
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.65, ALogP 4.16, HBA 8, HBD 1, PSA 73.38, QED 0.25
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RWVIMCIPOAXUDG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GASXZKAGQYGRIY-YMVNVKPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1534.89
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-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 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
InChIKey: PAQZZCOZHPGCFW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10628 nM (pChEMBL 4.96999979019165)
Descriptors: MW 377.51, ALogP 2.78, HBA 5, HBD 3, PSA 84.78, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.89, ALogP 12.61, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 3 [VEGFR-3(Flt-4)] expressed in baculovirus
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.36, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of partially purified cytochrome P450 2D6 1'-hydroxybufuralol formation
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1
InChIKey: IGMQBINYIPIDJQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: In vitro inhibition of Colony stimulating factor 1 receptor (CSF-1R) expressed in baculovirus
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 430.51, ALogP 6.16, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey: WVYADZUPLLSGPU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.27, ALogP 3.67, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1cnc(C(=O)O)c[n+]1[O-]
InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 154.12, ALogP -0.28, HBA 3, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21
InChIKey: ZFFCQXUXSGUXST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 604.76, ALogP 5.75, HBA 8, HBD 4, PSA 116.4, QED 0.19
Compound (SMILES): O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: LLSCXYAYBZEUTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 606.78, ALogP 5.21, HBA 8, HBD 6, PSA 116.4, QED 0.1
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: BCDWFVITTFIUNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 304.4, ALogP 2.34, HBA 4, HBD 4, PSA 58.2, QED 0.51
Compound (SMILES): COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: UPKQNCPKPOLASS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.58, ALogP 4.75, HBA 6, HBD 1, PSA 72.74, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-ZFJSRUIDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-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 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 measured as intracellular calcium responses at 100 nM (Rvb = 7 to 14 pM)
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: WNAQOLSMVPFGTE-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.74, ALogP 4.05, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: KHKGTPJPBOQECW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.37, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2ccccc12
InChIKey: JIFZJJHUCHFIGP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Binding affinity for rat dopamine D4 receptor using [11C] radiotracer
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 486.44, ALogP 5.49, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: WIYPXJWKJSYBKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: DTWIWINSMXUYHB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Intrinsic activity against dopamine receptor D3 by Eu-GTP binding assay
Measurement: Kd = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.42, ALogP 5.48, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(-c2cccc3ccccc23)cc1
InChIKey: PKQVYJOPUCLLCD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by [3H]acetyl histone peptide assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.63, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1F receptor in CHO cells using [3H]-5-HT as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: GXGVZZFPDOETFM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against human Alpha-1D adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 252.32, ALogP 2.16, HBA 4, HBD 2, PSA 49.31, QED 0.88
Compound (SMILES): c1cnc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: CMDSTJSCXRZEFV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against human Alpha-1D adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 253.31, ALogP 1.56, HBA 5, HBD 2, PSA 62.2, QED 0.87
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PUJBYHNHFFSJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in human erythrocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.74, ALogP 6.09, HBA 3, HBD 2, PSA 44.37, QED 0.31
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FBLHWWHWLOLXDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in human erythrocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.69, ALogP 5.31, HBA 3, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MADMAPUCTHVXHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in human erythrocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.8, ALogP 6.87, HBA 3, HBD 2, PSA 44.37, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)NO
InChIKey: FPOQLQZHRCEVOT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 151.16, ALogP 0.73, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): CO/N=C/c1ccccc1NCC1=NCCN1
InChIKey: PTJZNEIRBPOVRN-LZYBPNLTSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against human Alpha-1D adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 232.29, ALogP 1.08, HBA 5, HBD 2, PSA 58.01, QED 0.59
Compound (SMILES): c1ccc(-c2ncco2)c(NCC2=NCCN2)c1
InChIKey: PBLOKLHEMAJIKI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against human Alpha-1D adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): c1ccc(-c2ccno2)c(NCC2=NCCN2)c1
InChIKey: LQBHYWDFUZWZET-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against human Alpha-1D adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): Cc1ncoc1-c1ccccc1NCC1=NCCN1
InChIKey: KUBADPQAWRUMPM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against human Alpha-1D adrenergic receptor expressed in rat-1 fibroblasts
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: ILTMQKYWOPLCSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1F receptor in CHO cells using [3H]-5-HT as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): COc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: YMNMPQRISIFNCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory concentration against radioligand [3H]SCH-23390 binding to Dopamine receptor D1 in rat striatal membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.65, ALogP 4.16, HBA 8, HBD 1, PSA 73.38, QED 0.25
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RWVIMCIPOAXUDG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57