lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2
InChIKey: JVGBTTIJPBFLTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 of rat was determined using 2 nM of [3H]sulpiride in binding assay
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 379.46, ALogP 2.25, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIKey: IATJRNATRBECGI-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonistic activity against alpha-1A receptor in dog prostate.
Measurement: Kd = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 451.52, ALogP 2.38, HBA 7, HBD 1, PSA 85.79, QED 0.62
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: OFAIGZWCDGNZGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was evaluated for affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COc1cc2ncn(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIKey: VPUVFWFLLOJNOU-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonistic activity against alpha-1A receptor in dog prostate.
Measurement: Kd = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 435.52, ALogP 3.08, HBA 7, HBD 0, PSA 65.82, QED 0.59
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): NCCCCN=C(N)N
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 130.19, ALogP -1, HBA 2, HBD 3, PSA 90.42, QED 0.26
Compound (SMILES): Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: JIYRSPUMGRIYBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with V106A (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.35, ALogP 5.62, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): CC1=CC(C)(C)Nc2ccccc21
InChIKey: ZNRLMGFXSPUZNR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 173.26, ALogP 3.29, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIKey: QJCQJXOEXKINTC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.36, ALogP 3.44, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of specific binding of [125I]PIPAG to sigma receptor in Guinea pig brain membranes
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIKey: HTMNINCXKXABOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 323.82, ALogP 2.29, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: GNKDKYIHGQKHHM-RJKLHVOGSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged NanoLuc luciferase from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 3370.92
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: IIRZCWUQUBSIPF-XZNUVMSOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125]IBNtxA from mouse DOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 1882.4 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.79, QED 0.48
Compound (SMILES): O=C1C=C2C(=CCOC2O)O1
InChIKey: ZRWPUFFVAOMMNM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 154.12, ALogP -0.3, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: RYENLSMHLCNXJT-CYXFISRXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in rat RBL cell membranes incubated for 60 mins
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 414.5, ALogP 2.79, HBA 7, HBD 1, PSA 80.59, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: QTBFXTDVGVUEJQ-KPKJPENVSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 4712 nM (pChEMBL 5.329999923706055)
Descriptors: MW 311.38, ALogP 3.67, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Nc1sccc1C(=O)c1ccccc1
InChIKey: VXIMIQNIBMDZCM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.27, ALogP 2.56, HBA 3, HBD 1, PSA 43.09, QED 0.76
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: BAEJBRCYKACTAA-WGUOAFTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-IBNtxA from mouse mu opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 414.5, ALogP 2.87, HBA 7, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): C[N+]1(C)C2CCC1CC1(C2)OC(=O)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JZSYDTXBIMSNGM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested for inhibiting [3H]pirenzepine Binding to Muscarinic receptor (M1) receptor in Rat Cortex Homogenates
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 364.46, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NMLUOJBSAYAYEM-QALMDFCDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cells incubated for 120 mins by radiometric scintillation analysis
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.48, ALogP 3.82, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-QVRQZEMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: WXPAWDMWSJYTRJ-RUDMXATFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cells cotransfected with mCherry-CAXX assessed as increase in KRAS G12V-plasma membrane dissociation incubated for 48 hrs by quantitative confocal microscopic method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.33, ALogP 3.75, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 305.29, ALogP 1.78, HBA 6, HBD 2, PSA 127.7, QED 0.28
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIKey: NAVAGRCBXRSPTH-QNDCKANFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor ionotropic kainate 2 in HK293 cells using [3H]AMPA as radioligand; value according to table 1
Measurement: Ki = 3859 nM (pChEMBL 5.409999847412109)
Descriptors: MW 297.74, ALogP 2.25, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-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 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): CCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KXVTWKUIWACPEZ-RITPCOANSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 189.21, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2
InChIKey: JVGBTTIJPBFLTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat was determined using [3H]8-OH-DPAT in binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 379.46, ALogP 2.25, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: OFAIGZWCDGNZGT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity was measured against dopamine receptor D1 in rat using [3H]SCH-23390 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): NCCCCN=C(N)N
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 130.19, ALogP -1, HBA 2, HBD 3, PSA 90.42, QED 0.26
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccc(Br)cc32)CC1
InChIKey: NSSCINRMNOIVGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor by [3H]spiperone displacement.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.3, ALogP 5.46, HBA 1, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): CCc1cc(CCc2nc3cccc(Cl)c3o2)c(S)nc1C
InChIKey: IVRVASYPWHAIIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 332.86, ALogP 4.82, HBA 4, HBD 1, PSA 38.92, QED 0.7
Compound (SMILES): C#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: BUZZXSDSIRQVKH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 544.63, ALogP 5.45, HBA 8, HBD 1, PSA 112.53, QED 0.28
Compound (SMILES): CCCCCC(C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: HTJZHVCGODLWLI-NZAAYYPMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was measured against 5-hydroxytryptamine 2A receptor by displacement of [3H]- ketanserin by lysergic acid amides
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.52, ALogP 4.12, HBA 2, HBD 2, PSA 48.13, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: NYXHSNJGOQCTBS-MQMFKJKRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 644.75, ALogP 6.93, HBA 6, HBD 1, PSA 70.83, QED 0.22
Compound (SMILES): CCCN(CCC)C1CCc2cccc(C(=O)C=[N+]=[N-])c2C1
InChIKey: BAGICMVGUMZBGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus using [3H]-8-OH- DPAT as radioligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 299.42, ALogP 3.15, HBA 2, HBD 0, PSA 56.71, QED 0.34
Compound (SMILES): CC(C)C(NC(=O)CN1CCc2c([nH]c3ccccc23)C1=O)C(=O)C(F)(F)F
InChIKey: SINJCQUHUJYHFY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.38, ALogP 2.44, HBA 3, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN[C@@H](Cc1ccccc1)C(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: UWJGMRSBULPUDF-ZLBDCPSSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 625.68, ALogP 2.42, HBA 8, HBD 5, PSA 189.69, QED 0.13
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN(C)Cc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: BHACTEQXWFTYBU-MBMZGMDYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 582.66, ALogP 3.87, HBA 7, HBD 3, PSA 137.81, QED 0.22
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CC(O)C[C@H]1C(=O)O)c1ccccc1
InChIKey: BQHZBGXKRPTFPK-MHJFOBGBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 438.48, ALogP 1.42, HBA 5, HBD 3, PSA 124.01, QED 0.54
Compound (SMILES): Clc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: INLZGZMAUAHURP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.77, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)CS2)c1O
InChIKey: CXFXHBNEDOKOBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 91700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 350.29, ALogP 0.49, HBA 7, HBD 5, PSA 149.21, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(O)c(O)c1
InChIKey: QJMCKEPOKRERLN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 6159 nM (pChEMBL 5.210000038146973)
Descriptors: MW 169.14, ALogP 0.22, HBA 4, HBD 4, PSA 89.79, QED 0.27
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H]1c2ccccc2CC1O)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ccccc1OCSc1ccccc1
InChIKey: MLDFZGZATQCBEL-JCNGBVNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 660.88, ALogP 5.65, HBA 7, HBD 5, PSA 128.12, QED 0.11
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ccccc1OCSc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: PAVAGVFYMGJVQT-XXZCBUDQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 772.02, ALogP 6.6, HBA 8, HBD 6, PSA 165.67, QED 0.05
Compound (SMILES): CNC(=O)N1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C1Cc1c[nH]c2ccccc12
InChIKey: SOVVORMDBAETNG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 512.41, ALogP 4.92, HBA 3, HBD 2, PSA 85.51, QED 0.38
Compound (SMILES): O=C1OC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(Cl)cc(Cl)c1
InChIKey: DFHHBLPOXVRUDS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 389.24, ALogP 4.56, HBA 3, HBD 1, PSA 62.4, QED 0.71
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZQNRQPVANIYXJD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 from rabbit aorta
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 541.62, ALogP 5.5, HBA 7, HBD 2, PSA 118.45, QED 0.26
Compound (SMILES): CCCCCN(C(=O)c1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4)cc3)c(=O)c2c1
InChIKey: MKRLBJLNPJYLRU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 from rabbit aorta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 726.9, ALogP 8.02, HBA 7, HBD 1, PSA 118.44, QED 0.11
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIKey: DXHGEJWILOYRKG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 from rabbit aorta
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 575.69, ALogP 4.42, HBA 7, HBD 3, PSA 139.26, QED 0.27
Compound (SMILES): O=C1C(c2c(O)[nH]c3ccc(F)cc23)=Nc2ccccc21
InChIKey: FYLWBNLJDXFSNQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 10070 nM (pChEMBL 5)
Descriptors: MW 280.26, ALogP 3.33, HBA 3, HBD 2, PSA 65.45, QED 0.72
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCO
InChIKey: ZXWIGRDUTDZBSH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 334.38, ALogP 1.01, HBA 8, HBD 3, PSA 125.74, QED 0.61
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1C(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIKey: FELLELJGYHSTGT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 454.49, ALogP 4.3, HBA 7, HBD 1, PSA 99.1, QED 0.3
Compound (SMILES): COc1cc(CC(C)N(C)C)c(OC)cc1Br
InChIKey: WXXRIBGUTSDGNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat cortex membranes measured after 15 mins
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 302.21, ALogP 2.96, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)[nH]c2n(CCC)c1=O
InChIKey: WCTROWWKIKVJMP-BZLHJXTRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.5, ALogP 3.17, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3nocc3Cc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: SXGWCYQQRNNIRO-RKKDRKJOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 541.74, ALogP 6.19, HBA 5, HBD 1, PSA 69.81, QED 0.35
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1
InChIKey: YPAUORLPKIMOLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 1.47, HBA 3, HBD 3, PSA 78.43, QED 0.71
Compound (SMILES): CC(=O)NNC(=O)c1ccccc1O
InChIKey: VDACCTGBJAMTDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 0.17, HBA 3, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(C3c4ccccc4-c4ccccc43)[nH]c2n(CCC)c1=O
InChIKey: CUVZVYMRAXTVSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor using N6-[3H]cyclohexyladenosine in guinea pig forebrain membranes
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 400.48, ALogP 3.87, HBA 5, HBD 1, PSA 72.68, QED 0.49
Compound (SMILES): CCCCCC(=O)OCC1(CO)C/C(=C/C=C(C(C)C)C(C)C)C(=O)O1
InChIKey: LOWPNKDACIRXQY-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.5, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): CCCC(=O)OCC1(CO)C/C(=C/C=C(C(C)C)C(C)C)C(=O)O1
InChIKey: XYBPGFSVLQRAHV-NVNXTCNLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 338.44, ALogP 3.17, HBA 5, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1cccc(Cl)c1
InChIKey: KZINNTOORSXRKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.81, ALogP 3.98, HBA 2, HBD 3, PSA 69.81, QED 0.66
Compound (SMILES): COC(=O)/C=C/c1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(C(=N)N)cc12
InChIKey: GJAVWABPSVJBPB-CSKARUKUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.56, ALogP 3.59, HBA 5, HBD 2, PSA 101.41, QED 0.24
Compound (SMILES): CCn1cnc2c(Nc3cccc(F)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: ZRXDUWHFUJAOKS-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.45, ALogP 3.41, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1O
InChIKey: KNDROBMWIFWNJI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 402.92, ALogP 4.01, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)nc1C
InChIKey: IZMNIPIPAKOITG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 382.51, ALogP 3.37, HBA 7, HBD 0, PSA 68.84, QED 0.65
Compound (SMILES): CCCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: LWBGXTORWSRDHX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin, matrix metalloprotease-3
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 288.35, ALogP 2.26, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@H]1CCCN1Cc1ccc(F)cc1
InChIKey: QTUBZRUYBKRCAE-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.33, ALogP 4.54, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)C(N)C(C)C)CC2)CC1
InChIKey: USQJXBGHAMZWMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 480.05, ALogP 2.35, HBA 6, HBD 3, PSA 113.92, QED 0.52
Compound (SMILES): O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UZUFPBIDKMEQEQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 464.07, ALogP 5.08, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1ccc(CC(NC(=O)c2ccccc2)C(=O)CCC(=O)N2CCC[C@H]2C(=O)O)cc1OC
InChIKey: SFEYLVUYPIDQER-ANYOKISRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 482.53, ALogP 2.47, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: BUBGVFLMAHPWIA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 580.56, ALogP 5.7, HBA 4, HBD 1, PSA 75.87, QED 0.37
Compound (SMILES): COc1cccc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: GUUBAKCFURYWAZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 580.56, ALogP 5.7, HBA 4, HBD 1, PSA 75.87, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIKey: INTDOQGZDPJUHG-UFZHQWOOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 622.8, ALogP 6.57, HBA 6, HBD 1, PSA 70.83, QED 0.26
Compound (SMILES): CCc1sc(N)nc1-c1ccccc1
InChIKey: JPFFDVPXYBZEPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 204.3, ALogP 2.95, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)N(C)C
InChIKey: RKVXWSWFIMOEOF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.53, ALogP 4.43, HBA 8, HBD 0, PSA 99.32, QED 0.25
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ccncc2)nc1OCC#CCO
InChIKey: PZBFMEKBVYTVOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 574.66, ALogP 4.81, HBA 9, HBD 2, PSA 132.76, QED 0.27
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOCc1ccccc1
InChIKey: IQDOAXKPCZHWTO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 665.77, ALogP 6.43, HBA 10, HBD 1, PSA 134.65, QED 0.12
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOc1ccccc1
InChIKey: YZCIBWHZHRZYCF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 651.75, ALogP 6.29, HBA 10, HBD 1, PSA 134.65, QED 0.16
Compound (SMILES): COCC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: PAFIXHNUVNIVSK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 589.67, ALogP 4.86, HBA 10, HBD 1, PSA 134.65, QED 0.26
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NN(Cc1ccccc1)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: ZLGGLFCORSRTDX-NYDCQLBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 595.7, ALogP 4.16, HBA 6, HBD 4, PSA 128.2, QED 0.19
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: NEFNRKCIJRROFR-BHBYDHKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 567.64, ALogP 3.79, HBA 6, HBD 5, PSA 139.2, QED 0.2
Compound (SMILES): Cc1cc(CCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: YTGFGCMQIQOFQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 337.21, ALogP 4.64, HBA 4, HBD 1, PSA 59.15, QED 0.76
Compound (SMILES): CCc1cnc(O)c(CCc2nc3ccccc3o2)c1
InChIKey: GYMVKFBOCODOGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 268.32, ALogP 3.28, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): Cc1nc(O)c(CCc2nc3ccccc3o2)cc1N(C)C
InChIKey: GPSNMPYGCMJZDS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 297.36, ALogP 3.09, HBA 5, HBD 1, PSA 62.39, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: RJVRDLDDCGQDGE-GTRCSXEUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 620.81, ALogP 6.04, HBA 7, HBD 1, PSA 80.06, QED 0.25
Compound (SMILES): CCn1nc(Cc2ccc(S(C)(=O)=O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: NDYUTCXPKZFGFW-TUTZNEALSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 624.82, ALogP 5.04, HBA 7, HBD 1, PSA 95.74, QED 0.32
Compound (SMILES): COC(=O)c1cc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: OJODISRNMRYALN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.6, ALogP 4.75, HBA 6, HBD 3, PSA 117.42, QED 0.2
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: HONWSOMUSNJEDI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 310.38, ALogP 4.05, HBA 5, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1cccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)n1)C(C)C)C(C)C
InChIKey: VFTQKZQAASARMU-FKSBZZDOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for HIV-1 protease inhibitory activity against plasmid pET9c-PR expressing HIV-1 protease.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 934.19, ALogP 3.37, HBA 13, HBD 6, PSA 258.55, QED 0.05
Compound (SMILES): CCn1nc(Cc2ccc(O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: DWPMZRNGNHVNJD-LEFKNYOOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 576.76, ALogP 5.73, HBA 6, HBD 2, PSA 81.83, QED 0.34
Compound (SMILES): CCn1nc(CC2CCCCC2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: RODLAWWELODJBV-HYRLGQOJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 552.78, ALogP 6.17, HBA 5, HBD 1, PSA 61.6, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)O
InChIKey: WEBBJPGIYDHVGY-VHFKECKOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin was determined
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 660.77, ALogP 0.81, HBA 9, HBD 8, PSA 232.07, QED 0.1
Compound (SMILES): COc1ccc2nc3c(O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)ccc-3c2c1
InChIKey: DRPPUXYMYMFREC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.39, ALogP 3.13, HBA 6, HBD 2, PSA 93.45, QED 0.64
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC[C@H]4CC(C(=O)O)=CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: WPJFWHNYOCVIES-ZQQHBOPZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 429.65, ALogP 5.91, HBA 2, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3cccnc3)nc12
InChIKey: NPKHJRPCNAHIGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 241.25, ALogP 1.44, HBA 6, HBD 1, PSA 76.72, QED 0.7
Compound (SMILES): CCn1nc(C)c2nc(-c3ccccc3)nc(O)c21
InChIKey: HDSUYCGBCIJVPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 254.29, ALogP 2.53, HBA 5, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): COC(=O)c1cc(C#Cc2ccccc2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: PCWYOALOJNIXDK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 595.66, ALogP 5.69, HBA 8, HBD 0, PSA 99.32, QED 0.14
Compound (SMILES): Cc1nc2cnccc2n1CCN1CCN(S(=O)(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1
InChIKey: MDKJGIHJFSFYBC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 589.7, ALogP 4.04, HBA 8, HBD 0, PSA 96.57, QED 0.3
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)Cc1ccc(-n3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: JEFFHIFMRKLZCR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 495.54, ALogP 4.43, HBA 8, HBD 0, PSA 99.32, QED 0.26
Compound (SMILES): Cn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIKey: CDQNFYDAQGBSAS-VUHKNJSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 568.81, ALogP 6.13, HBA 5, HBD 1, PSA 61.6, QED 0.32