lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 26S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  962 nM (pChEMBL 6.017000198364258)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Activity at metastin receptor expressed in HEK293 cells by measuring calcium release
Measurement: EC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1302.46
Compound (SMILES): COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: JLSTVOPSMZBZSR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 1, PSA 80.76, QED 0.47
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 15 mins by liquid scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity for GST-tagged human BCL2A1 expressed in Escherichia coli BL21 cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-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 1069.24
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2 by nondenaturing ESI-MS
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 26S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
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 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human GPR54 expressed in CHO cells assessed as effect on kisspeptin-10-induced response by FLIPR assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1302.46
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 4 hrs by liquid scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EpHB4
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma assessed as receptor activation by cell based assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1069.24
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 at 293K temperature by solvent relaxation technique
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O
InChIKey: DAQAKHDKYAWHCG-RWTHQLGUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 26S proteasome using Suc-LLVY-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.43, ALogP -1.28, HBA 7, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2212 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membrane
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1302.46
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 24 hrs by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Inhibition of ADAM33
Measurement: IC50 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 A93V mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol phosphate accumulation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1069.24
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: VMEJANRODATDOF-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 380.35, ALogP 3.63, HBA 7, HBD 1, PSA 83.45, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from GPR54
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1302.46
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 15 mins by liquid scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to His-tagged PPARalpha LBD (unknown origin) expressed in Escherichia coli Rosetta (DE3) at 25 degree C by isothermal titration calorimetry
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 E96G mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol phosphate accumulation assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1069.24
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR1 after 2 hrs
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1302.46
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 4 hrs by liquid scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P78325
Assay: Inhibition of ADAM8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001141a PPARA
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 F97V mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1069.24
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-INXYWQKQSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR2 after 2 hrs
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1302.46
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 294.39, ALogP 4.31, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=c1[nH]cc(F)c(=O)[nH]1
InChIKey: GHASVSINZRGABV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 24 hrs by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 130.08, ALogP -0.8, HBA 2, HBD 2, PSA 65.72, QED 0.48
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ILUPZUOBHCUBKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001141a PPARD
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.49, ALogP 5.31, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 R100E mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KBZOIRJILGZLEJ-LGYYRGKSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1084.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1069.24
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence quenching binding assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YJSFAHMGDRBZGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 453.59, ALogP 5.84, HBA 6, HBD 1, PSA 63.17, QED 0.38
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33