lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)cc2)cc1)c1cc(Cl)cc(Cl)c1.[Br-].[Br-]
InChIKey: QZVFDJSAYAEXID-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 610.42, ALogP 8.51, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(CCOc4ccccc4)CC3)sc2cc1OC
InChIKey: RUKXDNCEYNEPKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 454.61, ALogP 5.43, HBA 5, HBD 0, PSA 44.76, QED 0.34
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(CC#N)CC3)sc2cc1OC
InChIKey: OZVRHFWGWWQRTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 3.87, HBA 5, HBD 0, PSA 59.32, QED 0.45
Compound (SMILES): Nc1ccc2cc(F)ccc2n1
InChIKey: DSROYDXRWJWKRT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 1280000 nM (pChEMBL 2.890000104904175)
Descriptors: MW 162.17, ALogP 1.96, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): COc1c(O)nc(-c2ccc(Cl)cc2)nc1C(=O)O
InChIKey: IXYIAHYFFVLMEG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mn2+ is determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.67, ALogP 2.21, HBA 5, HBD 2, PSA 92.54, QED 0.9
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(C[n+]2ccc(N3CCCCC3)cc2)c1
InChIKey: LJKOONDELOYFSB-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.62, ALogP 4.34, HBA 2, HBD 0, PSA 14.24, QED 0.54
Compound (SMILES): O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIKey: MTCMTKNMZCPKLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 375.47, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): O=c1ccc2ccccc2[nH]1
InChIKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 145.16, ALogP 1.53, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): Nc1ccc2cc(Br)ccc2n1
InChIKey: GSKICCPQEZRQEC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using 19F-labeled EVNLDAEF(CF3) as substrate after 20 mins by NMR spectrometry
Measurement: IC50 = 338000 nM (pChEMBL 3.4700000286102295)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): O=C(CCl)Nc1nc2c(Cl)cccc2s1
InChIKey: LNABWRKAQZQUMN-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.13, ALogP 3.13, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1Cl
InChIKey: XNGZKLFCPYJUAT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 344.91, ALogP 4.87, HBA 3, HBD 1, PSA 30.95, QED 0.67
Compound (SMILES): CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: HWPOZMMTECRYLB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 270.27, ALogP 0.54, HBA 6, HBD 0, PSA 96.34, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(CCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIKey: ZNQKBVHIJURCOJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips in presence of 1 uM ODQ
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 488.61, ALogP 4.45, HBA 7, HBD 1, PSA 116.57, QED 0.39
Compound (SMILES): CCN(CCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PODGMXBKKUXOJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.6, ALogP 3.23, HBA 5, HBD 0, PSA 53.09, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(OCCCc2ccc(O)cc2)no[n+]1[O-]
InChIKey: NQXQQMMFAWDSGU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips in presence of 1 uM ODQ
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 376.39, ALogP 1.86, HBA 7, HBD 1, PSA 116.57, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3OC)CC2)NC#N)c1
InChIKey: XOTKLIIPCWNWBL-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity towards Neuropeptide Y receptor type 1
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 615.74, ALogP 4.21, HBA 10, HBD 4, PSA 152.83, QED 0.06
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3OC)CC2)c1
InChIKey: SBSLZGOLLHEECB-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity towards Neuropeptide Y receptor type 1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 591.71, ALogP 4.5, HBA 9, HBD 4, PSA 133.75, QED 0.18
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCO)n21
InChIKey: UQFJJELMTYQZLF-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 573.3, ALogP 4.74, HBA 6, HBD 1, PSA 92.5, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N(O)Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: WEOSFVGEHCCELY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Induction of [Ca2+] uptake in CHO cells expressing rat TRPV1 relative to 300 nM capsaicin
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 390.51, ALogP 3.32, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CCCCc1nc(Cl)c(COC(=O)c2cccc(CO[N+](=O)[O-])c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MWJCPZGVGOVWQZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Vasorelaxing potency in the presence of eserin was determined
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 602.05, ALogP 5.84, HBA 10, HBD 1, PSA 150.95, QED 0.1
Compound (SMILES): O=C(O)c1cccc(CO[N+](=O)[O-])c1
InChIKey: SPZQKUARGGNELK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Vasorelaxing potency in the presence of eserin was determined
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 197.15, ALogP 1.09, HBA 4, HBD 1, PSA 89.67, QED 0.58
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)cc2)ccc1O
InChIKey: MCBNOAYTZBUCSX-KQQUZDAGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 402.4, ALogP 4.84, HBA 4, HBD 4, PSA 115.06, QED 0.44
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(=O)CC3)n21
InChIKey: CYUHNCVDNNTABN-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 612.33, ALogP 4.94, HBA 6, HBD 0, PSA 92.58, QED 0.41
Compound (SMILES): CC(=O)Oc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: RDHQCRSDWNIXDH-UHFFFAOYSA-N
Target: Cyclic AMP-responsive element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16220
Assay: Effect on transcriptional activity of CREB transfected in human Hep G2 cells after 1 hr by luciferase reporter gene assay
Measurement: AC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 312.28, ALogP 2.8, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccccc1
InChIKey: AZHMGLXVLSUTGY-LCYFTJDESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 328.17, ALogP 3.67, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COc1cc2cc(C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: NNBUDCTZXKSTRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.53, ALogP 5.35, HBA 3, HBD 0, PSA 18.46, QED 0.56
Compound (SMILES): COCC[N+]1(C)CCCC(C(=O)c2cc3cc(OC)c(OC)cc3s2)CC1
InChIKey: AUIUWDZZXQWWOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.54, ALogP 3.99, HBA 5, HBD 0, PSA 44.76, QED 0.53
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC
InChIKey: MWKUYSVHHMBCJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.61, ALogP 4.69, HBA 6, HBD 0, PSA 61.83, QED 0.36
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIKey: YBVNFKZSMZGRAD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COCCCO[N+](=O)[O-])O2
InChIKey: LOHAEPVVOCUEHQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips in presence of 1 uM ODQ
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 3.02, HBA 6, HBD 1, PSA 91.06, QED 0.47
Compound (SMILES): C=[N+]1N=C(CCC2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: QPMZSAYBBBHOOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.47, ALogP 4.44, HBA 2, HBD 0, PSA 18.61, QED 0.74
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)cc4)c3)c2)cc1.[Br-].[Br-]
InChIKey: NOXDPLVCKHQSFW-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 548.73, ALogP 7.56, HBA 2, HBD 0, PSA 14.24, QED 0.17
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)c3)c2)cc1.[Br-].[Br-]
InChIKey: ZFCCRPWNWOHZEN-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 617.62, ALogP 8.87, HBA 2, HBD 0, PSA 14.24, QED 0.15
Compound (SMILES): Clc1ccc(Cl)c(SCCCN2CCNCC2)c1
InChIKey: YCJUISCEMNHDHX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.27, ALogP 3.38, HBA 3, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=C(O)c1nc(-c2cccc(OCc3ccccc3)c2)nc(O)c1O
InChIKey: IHENRRNKCCTTGR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mn2+ is determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.32, ALogP 2.83, HBA 6, HBD 3, PSA 112.77, QED 0.66
Compound (SMILES): O=C(O)c1nc(-c2cccc(O)c2)nc(O)c1O
InChIKey: IUNIIGJVJCSRMN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mn2+ is determined
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 248.19, ALogP 0.96, HBA 6, HBD 4, PSA 123.77, QED 0.62
Compound (SMILES): COc1ccc2nc(N)ccc2c1
InChIKey: IADRCPCBGGCJKR-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 341000 nM (pChEMBL 3.4700000286102295)
Descriptors: MW 174.2, ALogP 1.83, HBA 3, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN
InChIKey: FFGIBLYMAQEJFJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 333.44, ALogP 4.32, HBA 4, HBD 1, PSA 53.07, QED 0.61
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2
InChIKey: KEMUZIQRFFNLAM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips in presence of 1 uM ODQ
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 460.51, ALogP 2.93, HBA 8, HBD 1, PSA 125.8, QED 0.58
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21
InChIKey: AVUBMOWMBYBZOK-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function-associated antigen-1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): CC(=O)OCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: CWQGLTCXNRXUQD-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 615.33, ALogP 5.32, HBA 7, HBD 0, PSA 98.57, QED 0.25
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: BUVKGFNBMCHZJN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.75, ALogP 2.46, HBA 3, HBD 1, PSA 63.24, QED 0.95
Compound (SMILES): Oc1cccc(-c2ncc(O)c(O)n2)c1
InChIKey: WQYMFEMSXQZGQZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mn2+ is determined
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.19, ALogP 1.26, HBA 5, HBD 3, PSA 86.47, QED 0.65
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(CC4CCCCO4)CC3)sc2cc1OC
InChIKey: ABNOJWGKGYSFSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.61, ALogP 4.92, HBA 5, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1
InChIKey: VEBHCDGTGOUFGQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.62, ALogP 4.34, HBA 2, HBD 0, PSA 14.24, QED 0.54
Compound (SMILES): Cn1c(-c2cccc(O)c2)nc(C(=O)O)c(O)c1=O
InChIKey: DTNSUVZNLPPFGV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mn2+ is determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.22, ALogP 0.56, HBA 6, HBD 3, PSA 112.65, QED 0.73
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)c4ccccc4)cc3)c2)cc1.[Br-].[Br-]
InChIKey: DIGAGQJBCQSMBQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 472.64, ALogP 5.89, HBA 2, HBD 0, PSA 14.24, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](C)cc1)C2
InChIKey: KARHNKQSLZQOBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.46, ALogP 2.75, HBA 4, HBD 0, PSA 39.41, QED 0.76
Compound (SMILES): CCCCNc1c(CN)cnc2cc(Cl)ccc12
InChIKey: LKEMVVCLTDWQJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 263.77, ALogP 3.56, HBA 3, HBD 2, PSA 50.94, QED 0.81
Compound (SMILES): O=C(O)c1nc(-c2ccc(Cl)cc2)nc(O)c1O
InChIKey: XNDKQQKHTBDWNQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mn2+ is determined
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 266.64, ALogP 1.91, HBA 5, HBD 3, PSA 103.54, QED 0.77
Compound (SMILES): COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]
InChIKey: PDYBUYVOPAJLKP-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 0, PSA 41.02, QED 0.31
Compound (SMILES): CC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1
InChIKey: SNRGQBSLWSCUGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 358.48, ALogP 3.23, HBA 4, HBD 0, PSA 39.41, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CC(O)C1CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: RUCMPVRFPBFNLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.63, ALogP 4.1, HBA 5, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Nc1ncc2ccccc2n1
InChIKey: CZAAKPFIWJXPQT-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.16, ALogP 1.21, HBA 3, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): Cc1ccc2nc(N)ccc2c1
InChIKey: RQQLHRZJJNJFJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TEC (SINGLE PROTEIN), Mus musculus
UniProt: Q8CFK4
Assay: Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence polarization
Measurement: Kd = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Nc1ccc2cc(C3OCCO3)ccc2n1
InChIKey: SDBWCDHRWIANND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TEC (SINGLE PROTEIN), Mus musculus
UniProt: Q8CFK4
Assay: Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence polarization
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 216.24, ALogP 1.86, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): CC(=O)NCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: FMBLPFSVDXVCAX-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 614.35, ALogP 4.89, HBA 6, HBD 1, PSA 101.37, QED 0.36
Compound (SMILES): Nc1ccc2cc(C3OCCCO3)ccc2n1
InChIKey: QTYSUHTYOLPZNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TEC (SINGLE PROTEIN), Mus musculus
UniProt: Q8CFK4
Assay: Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence polarization
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 230.27, ALogP 2.25, HBA 4, HBD 1, PSA 57.37, QED 0.82
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCNCC3)n21
InChIKey: STPAECMJMZUXFA-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.34, ALogP 4.18, HBA 6, HBD 1, PSA 87.54, QED 0.48
Compound (SMILES): COc1ccccc1-c1ccc(CC(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: QBIOYSMPHPCHRI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 458.56, ALogP 4.41, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)N32)cc1
InChIKey: YUEQSCZGJIMBFG-PCCBWWKXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.48, ALogP 3.37, HBA 5, HBD 0, PSA 104.07, QED 0.38
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: PPTQWMQTXBVAHT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIPK3 (unknown origin) by Kinomescan method
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 575.55, ALogP 5.44, HBA 7, HBD 4, PSA 142.34, QED 0.22
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(N(C)c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc2)cc1
InChIKey: GJRXTJDKSVWHHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.64, ALogP 5.38, HBA 8, HBD 3, PSA 133.39, QED 0.24
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: SNRUTMWCDZHKKM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument
Measurement: Kd = 12461.05 nM (pChEMBL 4.900000095367432)
Descriptors: MW 573.56, ALogP 5.18, HBA 8, HBD 4, PSA 151.57, QED 0.23
Compound (SMILES): CNC(=O)COC(=O)[C@H](CCC(N)=O)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OCIOZBZMYBMEGL-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.5, ALogP -1.04, HBA 7, HBD 5, PSA 183.04, QED 0.14
Compound (SMILES): CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IWBLLBMVYSEIPL-SFHVURJKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.58, ALogP 1.41, HBA 6, HBD 5, PSA 155.74, QED 0.14
Compound (SMILES): C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): O=C(Oc1ccc(Cl)cc1C(=O)c1cccc(Cl)c1Cl)c1ccccc1
InChIKey: JCVKGUGNMJNQHT-UHFFFAOYSA-N
Target: Acidic phospholipase A2 EC-I (SINGLE PROTEIN), Echis carinatus
UniProt: Q7T3S7
Assay: In vitro inhibitory concentration against phospholipase A2 of Echis carinatus venom
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.66, ALogP 6.1, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C[C@H]3CC[C@@H]2NC3)CC1
InChIKey: KHTORJRLHSSEND-HBMTYJCASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 3 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 568.78, ALogP 4.34, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C[C@@H]3CC[C@@H]2NC3)CC1
InChIKey: KHTORJRLHSSEND-QWMXJGQVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 3 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 568.78, ALogP 4.34, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): Cc1ccc(OC(=O)c2cccc(Cl)c2)c(C(=O)c2cccc(Cl)c2)c1
InChIKey: YOUUBXVEPUUUGN-UHFFFAOYSA-N
Target: Basic phospholipase A2 1 (SINGLE PROTEIN), Naja melanoleuca
UniProt: P00599
Assay: In vitro inhibitory concentration against phospholipase A2 of Naja melanoleuca venom
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 385.25, ALogP 5.75, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NNc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: ATQMEBMVFMQCMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 406.58, ALogP 3.76, HBA 4, HBD 4, PSA 82.59, QED 0.25
Compound (SMILES): COc1cccc(C(=O)NC2CCCN(Cc3ccc4c(c3)OCO4)C2)c1
InChIKey: QMDNVVIVCHVJDP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.43, ALogP 2.82, HBA 5, HBD 1, PSA 60.03, QED 0.88
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)c(OC)c2)s1
InChIKey: UPDJMXNPYVGINB-OVCLIPMQSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 556.49, ALogP 6.27, HBA 7, HBD 1, PSA 97.13, QED 0.2
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NCc3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: IXVZBDKTAIRGPK-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 478.57, ALogP 5.1, HBA 5, HBD 3, PSA 108.64, QED 0.31
Compound (SMILES): Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4cccc(-c5ccccc5)c4)oc3C)cc2)C(=O)O)cc1
InChIKey: OWGYDBJOWZBKDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation activity for mouse Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.65, ALogP 7.71, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: BSLVWSICEUYFTE-SZFUDVHCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.42, ALogP 3.68, HBA 6, HBD 0, PSA 113.3, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIKey: PPUDNFXJSZDKQT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 458.56, ALogP 4.41, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): COc1cccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)c1
InChIKey: VTYFXSGVWVZOFL-MUUNZHRXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to human MC1R at 10 um concentration stably expressed in HEK293 cells 
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 632.63, ALogP 3.58, HBA 6, HBD 3, PSA 117, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: SDXNKLFMLKIOBP-MUUNZHRXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to human MC1R at 10 um concentration stably expressed in HEK293 cells 
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 632.63, ALogP 3.58, HBA 6, HBD 3, PSA 117, QED 0.33
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Cc3cccs3)CCCCC2)CC1
InChIKey: AWDCZSOETVHKLV-RUZDIDTESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to human MC1R at 10 um concentration stably expressed in HEK293 cells 
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 608.64, ALogP 3.64, HBA 6, HBD 3, PSA 107.77, QED 0.36
Compound (SMILES): Cc1ccc(CCCNC(=O)Cc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIKey: TWTHGYUHHYKVKM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 13555 nM (pChEMBL 4.869999885559082)
Descriptors: MW 374.51, ALogP 2.97, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ROUUACIJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): Cl.NCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: DPVMCOIVRZSKKX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 318.38, ALogP 2.95, HBA 4, HBD 1, PSA 65.09, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.83, ALogP 3.47, HBA 6, HBD 1, PSA 94.83, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc2)cc1)c1cc2ccccc2o1
InChIKey: FQMVAYHQICVINW-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 480.5, ALogP 3.08, HBA 6, HBD 4, PSA 145.94, QED 0.3
Compound (SMILES): NC(=O)c1cc(F)c(C(=O)c2c(N)nc3ccc(C(=O)c4c(Cl)cccc4Cl)cn23)c(F)c1
InChIKey: DBMDDPPJNJATQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 489.27, ALogP 4.06, HBA 6, HBD 2, PSA 120.55, QED 0.41
Compound (SMILES): CCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-FOWTUZBSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: BPGHLWBCMKPPRG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 392.5, ALogP 3.35, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CNC(=O)COC(=O)[C@H](CCSC)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ILSUJVNJNRRPAI-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.57, ALogP 0.44, HBA 7, HBD 4, PSA 139.95, QED 0.19
Compound (SMILES): CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O
InChIKey: YKCHBOMSVGFEOO-DHZHZOJOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: In vitro inhibition of A disintegrin and metalloprotease domain 10 (ADAM10)
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 318.29, ALogP 1.23, HBA 5, HBD 3, PSA 121.78, QED 0.69
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4)N3C2=O)cc1C(F)(F)F
InChIKey: VCKCSTNIXSJIQO-RYQLBKOJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.38, ALogP 3.01, HBA 4, HBD 0, PSA 84.72, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@]1(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: BOROTNFLIVKJEO-ZQGRQUNCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.42, ALogP 3.5, HBA 5, HBD 0, PSA 93.95, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-QEJZJMRPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): CNC(=O)COc1ccc(COC(=O)[C@H](C)/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZRMHSSFCCBYNHY-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.57, ALogP 1.29, HBA 7, HBD 4, PSA 149.18, QED 0.18
Compound (SMILES): CNC(=O)COC(=O)[C@@H]1CCCN1/C(S)=N\c1ccc(S(N)(=O)=O)cc1
InChIKey: PCOJHVBDFPDKPE-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 400.48, ALogP 0, HBA 6, HBD 3, PSA 131.16, QED 0.28
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChIKey: AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.29, ALogP 4.1, HBA 3, HBD 0, PSA 47.28, QED 0.58
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: HYXITZLLTYIPOF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.35, ALogP 4.25, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): COc1cccc(C(=O)NC2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: IIQHACZKWUUHQU-RMKNXTFCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 350.46, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KXBNSOIMMVFGPK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 428.53, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)N32)cc1
InChIKey: UIBMSFSVOATJPP-ILWGZMRPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 496.49, ALogP 4.35, HBA 4, HBD 0, PSA 84.72, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCSCC(=O)O
InChIKey: IPBCWPPBAWQYOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.5, ALogP 5.51, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-HOLBEBDISA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 2 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CN1C[C@H]2CC[C@@H]1[C@@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-BENTYHEHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 3 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIKey: YBKVFRWWSSDFHO-UYHISHBKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.44, ALogP 3.28, HBA 6, HBD 0, PSA 113.3, QED 0.4
Compound (SMILES): Cl.NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: SVMKVYMGTWVYQV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 290.32, ALogP 2.17, HBA 4, HBD 1, PSA 65.09, QED 0.62
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(F)cc3C(F)(F)F)c(OC)c2)s1
InChIKey: UYBHBHMTTKXMDG-OVCLIPMQSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.48, ALogP 5.39, HBA 7, HBD 1, PSA 97.13, QED 0.25
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: LBBPJNWJEYJGRW-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 506.58, ALogP 5.13, HBA 5, HBD 3, PSA 125.71, QED 0.29
Compound (SMILES): COc1cc(F)c(C(=S)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn23)c(F)c1
InChIKey: TXYDVOWCSZIRIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 459.42, ALogP 4.48, HBA 6, HBD 1, PSA 69.62, QED 0.27
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnccc21
InChIKey: UGHABJRZQKZAHP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibitory concentration against selected kinase ROCK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 230.23, ALogP 1.08, HBA 7, HBD 1, PSA 95.65, QED 0.71
Compound (SMILES): CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)N32)cc1
InChIKey: AEGJLHDLWLYTIT-FDFHNCONSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.49, ALogP 3.33, HBA 4, HBD 0, PSA 84.72, QED 0.68