lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1362.65
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-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 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-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 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: POFIKJKJPDPHTI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.38, ALogP 4.04, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-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 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-CYBMUJFWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding effinity for sigma receptor using 2 nM of [3H]DTG as radioligand, in membranes from brain minus cerebellum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-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 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-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 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CNc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FHJRKGXJBXPBGA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-UHFFFAOYSA-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 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: YDJABWPMZKPOCN-JODANDAUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]9-cis-RA binding to RXR gamma receptor
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 366.55, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCUYSUZEBJQJPS-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]9-cis-RA binding to RXR beta receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.52, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: NSUMJVKYPHTODI-FPIZNTTDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to RXR alpha receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-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 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QCMADQHNGQWKGW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-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 217.27, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-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 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.32, ALogP 4.19, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1452.78
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase N51I/C59R/S108N (W2)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant by cellular assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 = 28.93 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1362.65
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: QDWJJTJNXAKQKD-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-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 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-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 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta amyloid plaque in human Alzheimer's disease brain tissue
Measurement: Kd = 7.23 nM (pChEMBL 8.140000343322754)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: POFIKJKJPDPHTI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.38, ALogP 4.04, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-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 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-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 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-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 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCUYSUZEBJQJPS-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]9-cis-RA binding to RXR gamma receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.52, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: NSUMJVKYPHTODI-FPIZNTTDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]9-cis-RA binding to RXR beta receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-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 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QCMADQHNGQWKGW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-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 217.27, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-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 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1452.78
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R+S108N/I164L (Csl-2) mutant
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: TP_TRANSPORTER: efflux of Hoechst33342 in BCRP-expressing Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 1362.65
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-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 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-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 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: POFIKJKJPDPHTI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) aggregates assessed as dissociation constant
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 284.38, ALogP 4.04, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-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 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-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 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-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 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-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 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: NSUMJVKYPHTODI-FPIZNTTDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]9-cis-RA binding to RXR gamma receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-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 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QCMADQHNGQWKGW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-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 217.27, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-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 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of G6PD (unknown origin) assessed as reduction in 6-phospho-D-glucono-1,5-lactone and NADPH production using glucose-6-phosphate and NADP+ as substrate incubated for 15 mins by UV absorption photometry assay
Measurement: IC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase CN51I/C59R/S108N/I164L (V1/S) mutant
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src T338G mutant
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 1362.65
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from amyloid beta (1 to 42) aggregates in Alzheimer's disease-human brain homogenate after 3 hrs by gamma counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-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 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-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 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77