lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: DVEYHFXOGUYFBU-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.43, ALogP 2.24, HBA 8, HBD 1, PSA 103.18, QED 0.65
Compound (SMILES): O=C(O)c1[nH]c(=O)[nH]c(=O)c1F
InChIKey: SEHFUALWMUWDKS-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 174.09, ALogP -1.1, HBA 3, HBD 3, PSA 103.02, QED 0.5
Compound (SMILES): CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: SXKBTDJJEQQEGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (1 to 321 residues) (unknown origin) using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 741.46, ALogP 6.51, HBA 9, HBD 3, PSA 155.67, QED 0.14
Compound (SMILES): CCCCCCCCCCC[C@@H](O)CC(=O)O
InChIKey: ATRNZOYKSNPPBF-CYBMUJFWSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as beta-arrestin 2 recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 244.38, ALogP 3.74, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: BJHIKXHVCXFQLS-UYFOZJQFSA-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 180.16, ALogP -3.38, HBA 6, HBD 5, PSA 118.22, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: WIXHEGLMUQGJCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.43, ALogP 3.09, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1
InChIKey: QWMNYFXRFHGYGS-DDGGWZRMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease D30N mutant using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorescence assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 604.72, ALogP 2.77, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: DBXZXNJCPSGVAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIKey: IXORZMNAPKEEDV-OBDJNFEBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Binding affinity to NF-kappaB p50 (unknown origin) by SPR analysis
Measurement: Kd = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 346.38, ALogP 1.03, HBA 5, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): O=C(O)c1nsnc1O
InChIKey: FVZITYNLUYJDOE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant LDHB (2 to 334 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 146.13, ALogP -0.06, HBA 5, HBD 2, PSA 83.31, QED 0.58
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Binding affinity to Rab7 GTPase V162M mutant (unknown origin) assessed as equilibrium dissociation constant
Measurement: Kd = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 523.18, ALogP -2.34, HBA 14, HBD 8, PSA 299.1, QED 0.17
Compound (SMILES): COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: LQOCXPOKEPYGTJ-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.4, ALogP 2.75, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O
InChIKey: YJPIDPAGJSWWBE-FNIAAEIWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.46, ALogP 4.02, HBA 4, HBD 2, PSA 83.83, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1
InChIKey: ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.38, ALogP 0.92, HBA 5, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIKey: SXNJFOWDRLKDSF-STROYTFGSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
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 618.83, ALogP 4.27, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): Nc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ONSQLDCEJIIUJS-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2)C2CCN(Cc3ncc[nH]3)CC2)cc1
InChIKey: JJVQUUYZGJWBPW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 20362 nM (pChEMBL 4.690000057220459)
Descriptors: MW 592.78, ALogP 6.83, HBA 5, HBD 1, PSA 78.53, QED 0.14
Compound (SMILES): O=S(=O)(O)Oc1c[nH]c2ccccc12
InChIKey: BXFFHSIDQOFMLE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of PAH uptake in OAT-expressing OK cells
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 213.21, ALogP 1.35, HBA 3, HBD 2, PSA 79.39, QED 0.74
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: UHBJSHHMZNYBAE-HQMCVCOQSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.19, ALogP 3.11, HBA 5, HBD 4, PSA 111.02, QED 0.33
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-PXNSSMCTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-YLJYHZDGSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 26590 nM (pChEMBL 4.579999923706055)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): CSc1nc(Cl)c(C=O)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KJYFMIWARJDIAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 358.83, ALogP 2.06, HBA 7, HBD 2, PSA 115.04, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIKey: DCTSAUVMCCOZNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.73, ALogP 1.43, HBA 7, HBD 2, PSA 141.11, QED 0.49
Compound (SMILES): COc1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: OZWJHSDFZMDTAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.33, ALogP 0.65, HBA 8, HBD 2, PSA 150.34, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: NWXVSHBDWSMVNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 414.45, ALogP 2.26, HBA 8, HBD 3, PSA 153.14, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+](=O)[O-])cc1
InChIKey: OFSBPMITNGFAFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.31, ALogP -0.06, HBA 7, HBD 3, PSA 161.08, QED 0.51
Compound (SMILES): CSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: NPWLBLGDDVPXFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 372.86, ALogP 1.92, HBA 7, HBD 2, PSA 115.04, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIKey: GZMNOTZGPCNHSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.58, ALogP 3.49, HBA 8, HBD 2, PSA 134.23, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4)cn3)c2)cc(OC)c1OC
InChIKey: RQEFLPVRZJPIAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.52, ALogP 4.79, HBA 7, HBD 3, PSA 115.74, QED 0.33
Compound (SMILES): COc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: ZIQFGPRCONAHFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.36, ALogP 0.7, HBA 8, HBD 2, PSA 150.34, QED 0.54
Compound (SMILES): O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: QQDWEVONJRXVDB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 by fluorimetric assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 350.4, ALogP 0.84, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(O)c(O)c1
InChIKey: TVOPERZEGKBKAY-RGVLZGJSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336.35, ALogP 3.02, HBA 5, HBD 3, PSA 91.15, QED 0.39
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1
InChIKey: QZJRNGXHRQJBJH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 ( unknown origin) by NMR analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 462.34, ALogP 6.75, HBA 3, HBD 2, PSA 70.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
InChIKey: ZFRNBYWFOLDQKG-FDMHNHSTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.53, ALogP 1.54, HBA 6, HBD 7, PSA 185.29, QED 0.2
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(=O)O
InChIKey: PHAOTASRLQMKBE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 534.83, ALogP 4.24, HBA 4, HBD 1, PSA 58.36, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DDDLGNOZDKDSEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.33, ALogP 5.54, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC
InChIKey: ITOYZJGFTNTKKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.37, ALogP 2.82, HBA 7, HBD 1, PSA 88.08, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
InChIKey: GEZALMMCQYDFML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(-c1cc3nccnc3[nH]1)cn2C
InChIKey: MIJMZVTYIXYSDK-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.31, ALogP 3.13, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2)nc1
InChIKey: LPUCBGGXXIUBAZ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.37, ALogP 3.64, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): O=C(NCCO)c1ccc(Cl)cc1
InChIKey: GBARCMIFTACERW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 199.64, ALogP 1.06, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): O=C(O)CCCC[C@H]1CCSS1
InChIKey: AGBQKNBQESQNJD-ZETCQYMHSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CN3CC(F)(F)C[C@H]3C(=O)O)CC[C@H]2CN1
InChIKey: OXQXJYQSWZFDBB-WJTVCTBASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]kainate from human GluK1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.37, ALogP 1.26, HBA 4, HBD 3, PSA 89.87, QED 0.71
Compound (SMILES): CC(=O)Oc1c(C)cccc1C(=O)O
InChIKey: XRBMKGUDDJPAMH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.19, ALogP 1.62, HBA 3, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O
InChIKey: QLPPCUVJNCMYFD-SANHVUMCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human erythrocytes ADA assessed as reduction in formation of inosine using adenosine as substrate
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 314.37, ALogP -0.84, HBA 9, HBD 4, PSA 112.13, QED 0.58
Compound (SMILES): CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: OHWCAVRRXKJCRB-CXNFULCWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa PA14 LecB expressed in Escherichia coli BL21(DE3) incubated for 4 to 8 hrs by fluorescent polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 178.18, ALogP -1.54, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
InChIKey: XDLYKKIQACFMJG-WKILWMFISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as inhibition of 4EBP-1 phosphorylation preincubated for 15 mins before substrate addition by TR-FRET assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.49, ALogP 2.25, HBA 9, HBD 2, PSA 125.38, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)cc1
InChIKey: CYYCSKFJEOSZTF-CYBMUJFWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: GCWCGSPBENFEPE-VWLOTQADSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 516.5, ALogP 3.89, HBA 5, HBD 3, PSA 108.98, QED 0.29
Compound (SMILES): CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
InChIKey: RMYLCQFHDYJCJN-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.45, ALogP 1.05, HBA 6, HBD 2, PSA 110.26, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12
InChIKey: RGXYYAZGELLKDA-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 297.34, ALogP 2.78, HBA 7, HBD 1, PSA 102.29, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)[C@@H](O)[C@H]1O
InChIKey: YLPQAZPIFSHMAY-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins gamma counter
Measurement: Ki = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 324.3, ALogP -2.86, HBA 10, HBD 5, PSA 168.64, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2F)c([N+](=O)[O-])c1
InChIKey: UFSBFVZQJZMIOU-LZQZFOIKSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 16944.1 nM (pChEMBL 4.769999980926514)
Descriptors: MW 348.24, ALogP -0.34, HBA 9, HBD 3, PSA 165.43, QED 0.48
Compound (SMILES): C[C@]1(C(=O)O)[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O
InChIKey: NMTNUQBORQILRK-XCVPVQRUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.22, ALogP 0.73, HBA 3, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCO)CC(=O)NO)cc1
InChIKey: IVGHGMHNUBCTDC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 by fluorimetric assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 304.32, ALogP -0.82, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): CCc1nn2c(=O)cc(N3CCNCC3)nc2s1
InChIKey: WUYNDJNASMITGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at integrin alpha2b beta3 receptor in citrated human platelet-rich plasma assessed as inhibition of ADP-induced platelets aggregation preincubated for 15 mins followed by ADP addition measured every 10 secs for 8 mins by aggregometric analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 265.34, ALogP 0.12, HBA 7, HBD 1, PSA 62.53, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RFMMMVDNIPUKGG-YFKPBYRVSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) expressed in Escherichia coli Rosetta 2(DE3)pLysS using biotinylated histone H3 (1 to 21 residues) lysine 9 trimethylated peptide/2 uM alpha-ketoglutarate as substrate/cofactor measured after 45 mins by TR-FRET assay
Measurement: IC50 = 2070000 nM (pChEMBL 2.680000066757202)
Descriptors: MW 189.17, ALogP -0.56, HBA 3, HBD 3, PSA 103.7, QED 0.54
Compound (SMILES): N=C(NO)NCC[C@H](N)C(=O)O
InChIKey: KOBHCUDVWOTEKO-VKHMYHEASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to arginase 1 (unknown origin)
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 176.18, ALogP -1.71, HBA 4, HBD 6, PSA 131.46, QED 0.17
Compound (SMILES): O=C(O)COc1cccc2ccccc12
InChIKey: GHRYSOFWKRRLMI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: UOKGZPYGRJDACN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 275.31, ALogP 2.77, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
InChIKey: KRIWIRSMQRQYJG-DLBZAZTESA-N
Target: Insulin receptor-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P14616
Assay: Inhibition of IRR
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 385.47, ALogP 1.59, HBA 8, HBD 5, PSA 114.94, QED 0.38
Compound (SMILES): O=C(O)CN(CC(=O)O)CC(=O)O
InChIKey: MGFYIUFZLHCRTH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 191.14, ALogP -1.46, HBA 4, HBD 3, PSA 115.14, QED 0.47
Compound (SMILES): Cc1nc2cc(OC(F)(F)F)ccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: ACFOZQUWTKSSQQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by whole cell voltage clamp assay
Measurement: IC50 < 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 381.38, ALogP 4.19, HBA 5, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
InChIKey: BLFSPSZATDQQMK-NDEPHWFRSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for in vitro activity against S-phospholipase A2 (s-PLA2) isolated from human platelets
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 503.71, ALogP 6.91, HBA 3, HBD 2, PSA 66.4, QED 0.16
Compound (SMILES): O=C(O)c1cc(-c2ccccn2)n[nH]1
InChIKey: SJBWHTBPIJXUFP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 189.17, ALogP 1.17, HBA 3, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-KRWDZBQOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 156.1, ALogP -1.24, HBA 3, HBD 3, PSA 103.02, QED 0.47
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: NZNTWOVDIXCHHS-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: XPYBSIWDXQFNMH-UYFOZJQFSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: Inhibition of rabbit muscle zinc dependent class 1 Fba expressed in Escherichia coli
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 340.11, ALogP -3.14, HBA 8, HBD 7, PSA 211.28, QED 0.21
Compound (SMILES): O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: CQERVFFAOOUFEQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Displacement of FAM-AHA-ARTKQTARK(Me)STGGKA-CO2H from human L3MBTL1 assessed as apparent dissociation constant after 20 mins by FP-displacement Assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 338.25, ALogP 2.54, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UQGKLARJCHZHSS-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.53
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1
InChIKey: DLYMRVCQTVOYEW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsome CYP17
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 234.3, ALogP 3.6, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIKey: SVHOVVJFOWGYJO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.59, ALogP 5.2, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): CCOc1ccc(Nc2c(C)c(N[C@H]3CCCNC3)nc3ccnn23)cc1
InChIKey: WJOUGMPFYANZMI-INIZCTEOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MAPKAP-K2 in THP1 cells assessed as inhibition of LPS-induced TNFalpha production incubated 1 hr prior to LPS challenge measured 18 hrs post LPS challenge by HTRF assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 366.47, ALogP 3.34, HBA 7, HBD 3, PSA 75.51, QED 0.62
Compound (SMILES): OCCOCCO
InChIKey: MTHSVFCYNBDYFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 106.12, ALogP -1.01, HBA 3, HBD 2, PSA 49.69, QED 0.45
Compound (SMILES): N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: XWHHYOYVRVGJJY-QMMMGPOBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 183.18, ALogP 0.78, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIKey: HVAUUPRFYPCOCA-AREMUKBSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from platelet activating factor receptor in human platelets after 3 hrs
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 523.69, ALogP 5.62, HBA 7, HBD 0, PSA 94.12, QED 0.07
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: BHMBVRSPMRCCGG-OUTUXVNYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCOP(=O)(O)O
InChIKey: IISKWLQYGVRJHI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.1, ALogP -1.19, HBA 6, HBD 5, PSA 174.06, QED 0.16
Compound (SMILES): O=C1CCN(c2ncc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
InChIKey: MYIILBMNTUDZDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.4, ALogP 2.71, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
InChIKey: MMXZSJMASHPLLR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.21, ALogP 0.55, HBA 6, HBD 4, PSA 174.72, QED 0.59
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1
InChIKey: PLXOQMHGHDZMSX-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 427.51, ALogP 2.25, HBA 6, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): O=S1(=O)NCCCNc2nc(ncc2Br)Nc2cccc1c2
InChIKey: AWSQADBSXFTFKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.26, ALogP 2.08, HBA 6, HBD 3, PSA 96.01, QED 0.64
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1
InChIKey: FSVJFNAIGNNGKK-KRWDZBQOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1)Cn1cncn1
InChIKey: WVMHBWUDAPTOQF-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 215.26, ALogP 1.48, HBA 4, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cccc2cccnc12
InChIKey: XYEPUTZVZYUENX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 222.27, ALogP 1.61, HBA 3, HBD 1, PSA 59.06, QED 0.84
Compound (SMILES): CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: YGDVMSPWZQHNMB-NEQMZLFVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 486.58, ALogP 3.98, HBA 8, HBD 2, PSA 128.95, QED 0.46
Compound (SMILES): CC1=C(C=CC(C)=CC=CC(C)=CC(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001136a RARG
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=c1[nH]c(COCCc2cccc(Cl)c2)nc2ncccc12
InChIKey: HEKFYWONLKTJOD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A receptor assessed as GTPgammaS binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 315.76, ALogP 2.73, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc3ccccc3s2)CCNC1
InChIKey: MUCOWQIQUFKAFL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.48, ALogP 4.89, HBA 3, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc3ccccc3[nH]2)CCNC1
InChIKey: GBLULAKVGYVWTB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 298.43, ALogP 4.16, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc3ccccc3n2)CCNC1
InChIKey: FEFGXICFKQBCRL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.44, ALogP 4.22, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cccc2nc(C(=O)C3(CCC(C)(C)C)CCNC3)ccc12
InChIKey: PJIMUTYPWDGKIC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.47, ALogP 4.53, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc(Cl)c(Cl)s2)CCNC1
InChIKey: AIGSBZFJFSQVPD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 334.31, ALogP 5.04, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cl.N=C(N)SCc1ccccc1Cl
InChIKey: CEICVYXCGHTEIT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 200.69, ALogP 2.47, HBA 2, HBD 2, PSA 49.87, QED 0.57
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc(Cl)c(Cl)n2)CCNC1
InChIKey: SVDKSLGSXDLGEV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.27, ALogP 4.38, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc(N)c(Cl)c2)CCNC1
InChIKey: APFRQKRCPYHTLD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.85, ALogP 3.91, HBA 3, HBD 2, PSA 55.12, QED 0.65
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cnc(N)c(Cl)c2)CCNC1
InChIKey: DJFCVWKVRXLZFF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 309.84, ALogP 3.31, HBA 4, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc3[nH]ncc3c2)CCNC1
InChIKey: JXIHZLYRWFFHPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.42, ALogP 3.55, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CC(C)CCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: KIMRUTAJTDBFHO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.39, ALogP 3.91, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: MJCKYDPFUPMINT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 316.42, ALogP 4.3, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1
InChIKey: ZLRRLSAVNUFCQT-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.19, ALogP 2.49, HBA 5, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)C2(CCC(C)(C)C)CCNC2)cc1Cl
InChIKey: MZGJPVOTOHUEGK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.86, ALogP 4.64, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1
InChIKey: IYHIZUCENFBTJG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.28, ALogP 4.98, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc(F)c(Cl)c(Cl)c2)CCNC1
InChIKey: BINJCVHVYJSTMI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.27, ALogP 5.12, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: NVHLQOKZIFFNOX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 274.34, ALogP 3.27, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CC(C)CC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: BLKNUASSHDJVDJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.37, ALogP 3.52, HBA 2, HBD 2, PSA 44.89, QED 0.85
Compound (SMILES): CCOCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: PKEWUQPHEKJOIK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 290.34, ALogP 2.51, HBA 3, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CCCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: INEHYFAMZQPYDY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 288.37, ALogP 3.66, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1
InChIKey: SGJNQVTUYXCBKH-HNQUOIGGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): FC(F)(F)c1ccccc1-c1cccc(-c2c[nH]cn2)c1
InChIKey: LOMHDTDKMKKMKY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 288.27, ALogP 4.76, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Oc1ccc2c(c1O)C[C@@H](c1ccccc1)[C@@H]1CCNC[C@@H]21
InChIKey: FKYWSGYMKJUZEP-ZOBUZTSGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 295.38, ALogP 3.13, HBA 3, HBD 3, PSA 52.49, QED 0.71