lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: LUZOFMGZMUZSSK-LRDDRELGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C beta C1b domain
Measurement: Ki = 135.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 301.39, ALogP 1.66, HBA 3, HBD 3, PSA 68.36, QED 0.79
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RJVLFQBBRSMWHX-DHUJRADRSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of human CaMKIIalpha using calmodulin and syntide-2 incubated for 15 mins by ELISA
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): Oc1ccccc1O
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-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 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccccc1
InChIKey: KHBQMWCZKVMBLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
InChIKey: SNTQPLDRUZOSDP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity towards Dopamine receptor D3 by using [3H]spiperone as radioligand
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): NC(=O)c1ccccc1O
InChIKey: SKZKKFZAGNVIMN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 137.14, ALogP 0.49, HBA 2, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): OCc1ccccc1
InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-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 108.14, ALogP 1.18, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PXWLVJLKJGVOKE-UHFFFAOYSA-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 230.31, ALogP 2.61, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding against Dopamine transporter using radioligand as [3H]GBR 12935
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): CN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: IUENQRYBZHHPBN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 212.3, ALogP 2.89, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): Cc1cccc(C#N)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: APEZAWGOFKUHCA-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2A in rat
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.47, ALogP 5.29, HBA 2, HBD 0, PSA 27.03, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: WDERJSQJYIJOPD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in rat liver
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 507.59, ALogP 3.85, HBA 6, HBD 0, PSA 88.62, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: ICMGLRUYEQNHPF-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 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Binding constant for CHEK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: LDMWSLGGVTVJPG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MUTNCGKQJGXKEM-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCCc1ccc(C(=O)O)nc1
InChIKey: DGMPVYSXXIOGJY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 179.22, ALogP 2.12, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against dopamine receptor D2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against Alpha-2C adrenergic receptor from human clones.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DBEPLOCGEIEOCV-WSBQPABSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Compound was tested for the inhibitory activity against Steroid 5-alpha-reductase type 1 in rat
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
InChIKey: BTOJYCTUJJHANF-WMLDXEAASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding towards dopamine receptor D4 expressed in CHO-K1 cells using [3H]spiperone 
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-DLBZAZTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccc1
InChIKey: NFBAXHOPROOJAW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.24, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: OZQHHXAYNRRVBN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 593.73, ALogP 4.9, HBA 6, HBD 3, PSA 130.6, QED 0.17
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: XRCFXMGQEVUZFC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: NFFXEUUOMTXWCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human PPAR gamma
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.43, ALogP 3.54, HBA 5, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIKey: CXGTZJYQWSUFET-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Receptor binding affinity to human Peroxisome proliferator activated receptor gamma against [3H]ragalitazar radioligand
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.47, ALogP 2.68, HBA 6, HBD 1, PSA 99.13, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: QDGZDCVAUDNJFG-FXQIFTODSA-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 277.28, ALogP -0.83, HBA 7, HBD 4, PSA 130.05, QED 0.53
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIKey: JTEGQNOMFQHVDC-NKWVEPMBSA-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 229.26, ALogP -0.59, HBA 7, HBD 2, PSA 90.37, QED 0.7
Compound (SMILES): c1ccc2sc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: BYHKGNWKJMGHGE-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 353.45, ALogP 3.35, HBA 6, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 189.13, ALogP -2.46, HBA 6, HBD 3, PSA 131.32, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIKey: KVWDHTXUZHCGIO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 312.44, ALogP 3.44, HBA 5, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.52, ALogP 2.86, HBA 6, HBD 1, PSA 48.3, QED 0.8
Compound (SMILES): CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIKey: HDOZVRUNCMBHFH-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 331.87, ALogP 4.88, HBA 3, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLCXGBZIZBEVPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
InChIKey: YGHLYBIUVOLKCV-SMDDNHRTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 233.35, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PSGAAPLEWMOORI-PEINSRQWSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: CFUHKRLMDNFZED-SFTDATJTSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histaminergic (H4) receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 422.57, ALogP 4.47, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NVKAWKQGWWIWPM-ABEVXSGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIKey: RKLNONIVDFXQRX-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 420.32, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: BQJRUJTZSGYBEZ-YVQNUNKESA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of 3[H]PDBu from Protein kinase C beta C1b domain
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 504.62, ALogP 2.63, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: VEMLCWMDXJGJLI-UPVQGACJSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C eta C1b domain
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 402.62, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: LUZOFMGZMUZSSK-LRDDRELGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]- PDBu from recombinant PKC beta expressed in baculovirus
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 301.39, ALogP 1.66, HBA 3, HBD 3, PSA 68.36, QED 0.79
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RJVLFQBBRSMWHX-DHUJRADRSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of rat brain Ca2+/CaM kinase II alpha subunit autophosphorylation measured after 2 mins in presence of [gamma-33P]ATP by SDS-PAGE analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): Oc1ccccc1O
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccccc1
InChIKey: KHBQMWCZKVMBLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
InChIKey: SNTQPLDRUZOSDP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): NC(=O)c1ccccc1O
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 137.14, ALogP 0.49, HBA 2, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): OCc1ccccc1
InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 108.14, ALogP 1.18, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PXWLVJLKJGVOKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 230.31, ALogP 2.61, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): Cc1cccc(C#N)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: APEZAWGOFKUHCA-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.47, ALogP 5.29, HBA 2, HBD 0, PSA 27.03, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: WDERJSQJYIJOPD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in human platelets
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 507.59, ALogP 3.85, HBA 6, HBD 0, PSA 88.62, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: ICMGLRUYEQNHPF-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 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q52WX2
Assay: Binding constant for SBK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: LDMWSLGGVTVJPG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MUTNCGKQJGXKEM-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at RARgamma
Measurement: EC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCCc1ccc(C(=O)O)nc1
InChIKey: DGMPVYSXXIOGJY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 179.22, ALogP 2.12, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory concentration against 5-hydroxytryptamine 2 receptor
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Overall binding displacement in tissues containing only the Alpha-1A adrenergic receptor from rat submaxillary gland
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DBEPLOCGEIEOCV-WSBQPABSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type I
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
InChIKey: BTOJYCTUJJHANF-WMLDXEAASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested in vitro for the inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor, expressed in cloned CHO cells.
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-DLBZAZTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccc1
InChIKey: NFBAXHOPROOJAW-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 222.24, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: OZQHHXAYNRRVBN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 593.73, ALogP 4.9, HBA 6, HBD 3, PSA 130.6, QED 0.17
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: XRCFXMGQEVUZFC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: NFFXEUUOMTXWCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxidase proliferator activated receptor alpha (hPPARalpha)
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 438.43, ALogP 3.54, HBA 5, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIKey: CXGTZJYQWSUFET-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 3528 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.47, ALogP 2.68, HBA 6, HBD 1, PSA 99.13, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: QDGZDCVAUDNJFG-FXQIFTODSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.28, ALogP -0.83, HBA 7, HBD 4, PSA 130.05, QED 0.53
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
InChIKey: JTEGQNOMFQHVDC-NKWVEPMBSA-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 229.26, ALogP -0.59, HBA 7, HBD 2, PSA 90.37, QED 0.7
Compound (SMILES): c1ccc2sc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: BYHKGNWKJMGHGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from D2 dopamine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.45, ALogP 3.35, HBA 6, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.13, ALogP -2.46, HBA 6, HBD 3, PSA 131.32, QED 0.48
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-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 = 21738.6 nM (pChEMBL 4.659999847412109)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIKey: KVWDHTXUZHCGIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 312.44, ALogP 3.44, HBA 5, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.52, ALogP 2.86, HBA 6, HBD 1, PSA 48.3, QED 0.8
Compound (SMILES): CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIKey: HDOZVRUNCMBHFH-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 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.87, ALogP 4.88, HBA 3, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLCXGBZIZBEVPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
InChIKey: YGHLYBIUVOLKCV-SMDDNHRTSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity was measured at cloned mammalian 5-HT1A receptor expressed in CHO-K1 cells (using [3H]8-OH-DPAT )
Measurement: Ki = 2331 nM (pChEMBL 5.630000114440918)
Descriptors: MW 233.35, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PSGAAPLEWMOORI-PEINSRQWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor in human T47D cells assessed as alkaline phosphatase activity
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: CFUHKRLMDNFZED-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity to bind with human cloned H3 receptor using radioligand binding assay
Measurement: Kd = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 422.57, ALogP 4.47, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NVKAWKQGWWIWPM-ABEVXSGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIKey: RKLNONIVDFXQRX-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 420.32, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: BQJRUJTZSGYBEZ-YVQNUNKESA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of 3[H]PDBu from Protein kinase C gamma C1a domain
Measurement: Ki = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 504.62, ALogP 2.63, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: VEMLCWMDXJGJLI-UPVQGACJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C theta C1b domain
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 402.62, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: LUZOFMGZMUZSSK-LRDDRELGSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]- PDBu from recombinant PKC gamma expressed in baculovirus
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 301.39, ALogP 1.66, HBA 3, HBD 3, PSA 68.36, QED 0.79
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RJVLFQBBRSMWHX-DHUJRADRSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08413
Assay: Inhibition of rat brain Ca2+/CaM kinase II beta subunit autophosphorylation measured after 2 mins in presence of [gamma-33P]ATP by SDS-PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): Oc1ccccc1O
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccccc1
InChIKey: KHBQMWCZKVMBLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
InChIKey: SNTQPLDRUZOSDP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using [3H]5-HT as radioligand
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): NC(=O)c1ccccc1O
InChIKey: SKZKKFZAGNVIMN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 137.14, ALogP 0.49, HBA 2, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): OCc1ccccc1
InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 108.14, ALogP 1.18, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PXWLVJLKJGVOKE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.31, ALogP 2.61, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46