lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human recombinant bradykinin B1 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT2A expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human recombinant bradykinin B2 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant cannabinoid 1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-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 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity to human recombinant cholecystokinin A receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-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 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha expressed in yeast assessed as alpha-galactosidase activity
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity to human recombinant cholecystokinin B receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-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 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK4
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity to human recombinant COX1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 19011.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to human recombinant COX2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to human recombinant CRF1 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity to human recombinant CRF2alpha receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human recombinant dopamine D1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human recombinant dopamine D3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17