lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: OBKXULMELCPTCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.53, ALogP 4.09, HBA 4, HBD 0, PSA 43.86, QED 0.5
Compound (SMILES): CC1C(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C1C
InChIKey: NQWNULMTHITOFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 411.47, ALogP 3.25, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CC1C(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)C1C
InChIKey: CSFHFKZZZJQWHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7 expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.51, ALogP 3.78, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIKey: FQCKMBLVYCEXJB-MNSAWQCASA-L
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-RPQBTBOMSA-M
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  951 nM (pChEMBL 6.021999835968018)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GNIYZHFLRFNYMZ-KMDXXIMOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 597.81, ALogP 3.49, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): C[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: RKZORBYVFSJNHI-NKKJXINNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 595.79, ALogP 3.03, HBA 7, HBD 3, PSA 120.5, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@@]2(CCc3ccccc32)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ZGCIQVPLYZBUHQ-KGPFVPCYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 595.79, ALogP 3.33, HBA 7, HBD 3, PSA 120.5, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@]2(CCc3ccccc32)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ZGCIQVPLYZBUHQ-AEPSZFNXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 595.79, ALogP 3.33, HBA 7, HBD 3, PSA 120.5, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@@](C)(Cc2ccccc2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ITTWBEZYTYPCGB-HVGAQBFTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 597.81, ALogP 3.49, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): C[C@@H]1NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ITTWBEZYTYPCGB-GAOIQBMKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 597.81, ALogP 3.49, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): C[C@H]1CN2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCCSSc2ccccn2)C(=O)NC(C)(C)C(=O)N1
InChIKey: ALYDIERJMKHYLO-NKKJXINNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 569.8, ALogP 3.71, HBA 7, HBD 3, PSA 103.43, QED 0.33
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](c2ccccc2)NC1=O
InChIKey: MAESVPGWPSVAHM-ZDXQCDESSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 583.78, ALogP 3.62, HBA 7, HBD 3, PSA 120.5, QED 0.3
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC1=O
InChIKey: VOORCQROXYSHCG-CCDWMCETSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 611.83, ALogP 3.88, HBA 7, HBD 3, PSA 120.5, QED 0.26
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCc2ccccc2)NC1=O
InChIKey: DIIWIWBDXZTFQP-KKUQBAQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 625.86, ALogP 4.27, HBA 7, HBD 3, PSA 120.5, QED 0.24
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](COCc2ccccc2)NC1=O
InChIKey: UAUCMCUCWAXYRK-CCDWMCETSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 627.83, ALogP 3.47, HBA 8, HBD 3, PSA 129.73, QED 0.24
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O
InChIKey: HNLHPMBNXUOXHG-OKZBNKHCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.71, ALogP 1.24, HBA 8, HBD 4, PSA 140.73, QED 0.27
Compound (SMILES): C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: SNOZDSAKXKVXTD-OKZBNKHCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 521.71, ALogP 2.27, HBA 7, HBD 3, PSA 120.5, QED 0.35
Compound (SMILES): Nc1ncc(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIKey: QKJAXHBFQSBDAR-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.05, ALogP 2.29, HBA 3, HBD 4, PSA 99.59, QED 0.65
Compound (SMILES): NC(=S)N/N=C/c1ccc(Cl)cc1
InChIKey: FABQYDLGFZXBIK-VZUCSPMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NCCS(=O)(=O)O
InChIKey: XOAAWQZATWQOTB-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 125.15, ALogP -1.17, HBA 3, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NC(=S)N/N=C/c1ccccc1Cl
InChIKey: ZGPJVXICCFYSRT-VZUCSPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as substrate
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NC(=S)N/N=C/c1ccccc1F
InChIKey: AAVLMTXPFUGOSG-VZUCSPMQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.24, ALogP 0.99, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: OABRYNHZQBZDMG-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 364.46, ALogP 2.99, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)ccc1OC
InChIKey: VPBJNBUDASILSQ-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2long receptor in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 334.44, ALogP 2.98, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC
InChIKey: YSQJEBUGELTUQM-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2long receptor in CHO cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 430.29, ALogP 2.69, HBA 4, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(I)ccc1OC
InChIKey: XMDJBMQNVMNFTN-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2long receptor in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.26, ALogP 2.68, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
InChIKey: FKUQSZKJDBSUAF-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 383.29, ALogP 2.85, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(Br)ccc1OC
InChIKey: YZUDCCCPYDXRSM-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2long receptor in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.26, ALogP 2.84, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-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 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: ARSRJFRKVXALTF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2cccnc2)o1
InChIKey: NXVPISHGIGILFV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.4, ALogP 3.76, HBA 5, HBD 1, PSA 83.64, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)cc1
InChIKey: AGGOHASDENHVKD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.43, ALogP 3.24, HBA 6, HBD 1, PSA 105.12, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(C(C)=O)C(c3cccs3)C2)c1
InChIKey: JFRGBKICOCYMMS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.49, ALogP 3.21, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIKey: OCUOPGYEWAAIOL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 15219 nM (pChEMBL 4.820000171661377)
Descriptors: MW 399.45, ALogP 3.39, HBA 8, HBD 1, PSA 92.62, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIKey: JCKRZMGEVAGHHV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.64, ALogP 6.34, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
InChIKey: WKEBQZAUNGERGA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 assessed as calcein AM accumulation by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 595.7, ALogP 5.83, HBA 7, HBD 2, PSA 98.36, QED 0.23
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)NS1(=O)=O
InChIKey: FBFPKPPWVZPZDO-GOTSBHOMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 524.62, ALogP 3.02, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cnc(N)n3nc(-c4ccco4)nc13)CC2
InChIKey: HXHKXXRIQOWOHI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.45, ALogP 2.54, HBA 9, HBD 1, PSA 103.94, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccco4)cc13)CC2
InChIKey: JXCCNCOVOMQXNP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.48, ALogP 5.28, HBA 6, HBD 0, PSA 57.21, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccn4)cc13)CC2
InChIKey: VLMCHIMKCURVRR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 430.5, ALogP 5.08, HBA 6, HBD 0, PSA 56.96, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccc4)cc13)CC2
InChIKey: LNYCQEZPPFYNOL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.52, ALogP 5.68, HBA 5, HBD 0, PSA 44.07, QED 0.39
Compound (SMILES): COc1cccc(-c2cc3c(CN4CCc5cc(OC)c(OC)cc5C4)ccc(OC)c3o2)c1
InChIKey: HIASAPHKGILEIV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.54, ALogP 5.69, HBA 6, HBD 0, PSA 53.3, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccc4F)cc13)CC2
InChIKey: NTHIAFXFYRUEJP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.51, ALogP 5.82, HBA 5, HBD 0, PSA 44.07, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccc4C(F)(F)F)cc13)CC2
InChIKey: RDAVKEYAUFGPDX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.51, ALogP 6.7, HBA 5, HBD 0, PSA 44.07, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4cccc(C(=O)NCCN(C)C)c4)cc13)CC2
InChIKey: MGJOAQODMQCCGV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 543.66, ALogP 4.98, HBA 7, HBD 1, PSA 76.41, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NCCN(C)C)cc13)CC2
InChIKey: IWHCCXKZMXALTR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 467.57, ALogP 3.31, HBA 7, HBD 1, PSA 76.41, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NCC(C)(C)N)cc13)CC2
InChIKey: JYEPTVGXWUQMKF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 467.57, ALogP 3.48, HBA 7, HBD 2, PSA 99.19, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NC4CN5CCC4CC5)cc13)CC2
InChIKey: RKQFKAILJGXGRP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 505.62, ALogP 3.84, HBA 7, HBD 1, PSA 76.41, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)N4CCC(N5CCCC5)CC4)cc13)CC2
InChIKey: IVEMQVDPOPYVKY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 533.67, ALogP 4.72, HBA 7, HBD 0, PSA 67.62, QED 0.44
Compound (SMILES): OC1(c2ccccc2Cl)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UOVZXNPDZHFAHL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1
InChIKey: GIHNTRQPEMKFKO-SKTNYSRSSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of Gli1-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 218.34, ALogP 4.21, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): OC1(c2cccc(Cl)c2Cl)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: ASKCQUQTSBOXCM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 375.3, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): OC1(c2cccc(Cl)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KGPBZECHWRAGLN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: YZIXUQBOLGXTJS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.3, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: NXIZGEWMXVGBLH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.41, ALogP 4.67, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): OC1(c2ccc(F)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: QCXHSUNSZGYUFF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.4, ALogP 3.79, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): Oc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: RLEVEXRYULMVDM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 322.41, ALogP 3.36, HBA 3, HBD 3, PSA 59.49, QED 0.69
Compound (SMILES): COc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MONYXZRGXBZUEX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 336.44, ALogP 3.66, HBA 3, HBD 2, PSA 48.49, QED 0.76
Compound (SMILES): CCCCCCOc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: FISUUARMPJZKMS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 406.57, ALogP 5.61, HBA 3, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): OC1(c2ccc(-c3ccccc3)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KEAJISWSTUQSFY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.51, ALogP 5.32, HBA 2, HBD 2, PSA 39.26, QED 0.5
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UAWALOZYZRTVNF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 354.88, ALogP 4.7, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): OC1(Cc2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: SJDLUAQSQRBWLX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 354.88, ALogP 4.39, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCCN(Cc2c[nH]c3ccccc23)C1
InChIKey: UJDUEYVURZHWBC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): CC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: ORIBLMYUFXRADV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 338.88, ALogP 5.38, HBA 1, HBD 1, PSA 19.03, QED 0.68
Compound (SMILES): NC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UHMCLVHQIYTYOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 2293 nM (pChEMBL 5.639999866485596)
Descriptors: MW 339.87, ALogP 4.27, HBA 2, HBD 2, PSA 45.05, QED 0.75
Compound (SMILES): CC(=O)NC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: IPQCNTXEUDGNJY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.91, ALogP 4.45, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): FC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: HIFGIGWFWSVOEK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 342.85, ALogP 5.28, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): N#CC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: XWQQVXPJZWZEFN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.87, ALogP 4.88, HBA 2, HBD 1, PSA 42.82, QED 0.73
Compound (SMILES): COC(=O)C1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: VEEYYIQQKILMMS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 382.89, ALogP 4.53, HBA 3, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: AZDUCQAJTYHBKO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.92, ALogP 4.92, HBA 3, HBD 1, PSA 45.33, QED 0.62
Compound (SMILES): NCC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: XMPZUZYWPNRLHG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.9, ALogP 4.31, HBA 2, HBD 2, PSA 45.05, QED 0.73
Compound (SMILES): CC(=O)NCC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: CMFMZBLAQQULNF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.93, ALogP 4.49, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): OCC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: JZSMSBPFOFGZLG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 354.88, ALogP 4.35, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): COC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KEFPLNQTZDBPPV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 354.88, ALogP 4.96, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): C=CCOC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KOGYKWMOOUGINB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.92, ALogP 5.52, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: CMIREZHKYCLJMD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.88, ALogP 4.61, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2n[nH]c3ccccc23)CC1
InChIKey: XGVOVCYYDQWLJC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.29, ALogP 4.35, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2n[nH]c3ccccc23)CC1
InChIKey: QUVIJOPWQUCXGM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 341.84, ALogP 3.7, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2coc3ccccc23)CC1
InChIKey: WBZXILODXAKGQO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 376.28, ALogP 5.22, HBA 3, HBD 1, PSA 36.61, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2coc3ccccc23)CC1
InChIKey: DECRCHYWYMULIA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 341.84, ALogP 4.57, HBA 3, HBD 1, PSA 36.61, QED 0.76
Compound (SMILES): CSc1ccc(C2(O)CCN(Cc3coc4ccccc34)CC2)cc1
InChIKey: ONUMGROJBFLQKF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.49, ALogP 4.64, HBA 4, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): Cn1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: MKCVGRWVINXSAR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 354.88, ALogP 4.32, HBA 3, HBD 1, PSA 28.4, QED 0.76
Compound (SMILES): CCCCCCn1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: KHNRAYBLMYKIRA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.02, ALogP 6.36, HBA 3, HBD 1, PSA 28.4, QED 0.43
Compound (SMILES): CSc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MLCJDDIDLGWZFT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 352.5, ALogP 4.37, HBA 3, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(SC)cc4)CC3)c2c1
InChIKey: LIFHVPXIKLLTMH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 382.53, ALogP 4.38, HBA 4, HBD 2, PSA 48.49, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc([C@H]2C[C@H](COP(=O)(O)O)N[C@@H]2CO)cc1
InChIKey: DKHSWCUVNLYVPR-VAMGGRTRSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human recombinant S1P3 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@H]2C[C@H](CO)N[C@@H]2COP(=O)(O)O)cc1
InChIKey: DXYHOMLATOQDGJ-VAMGGRTRSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human recombinant S1P4 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@@H]2C[C@@H](COP(=O)(O)O)N[C@H]2CO)cc1
InChIKey: DKHSWCUVNLYVPR-UFYCRDLUSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human recombinant S1P4 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@@H]2C[C@@H](CO)N[C@H]2COP(=O)(O)O)cc1
InChIKey: DXYHOMLATOQDGJ-UFYCRDLUSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human recombinant S1P4 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1
InChIKey: NBHPRWLFLUBAIE-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cnc2ccccc2c1
InChIKey: QYXQSMNQBJSTTJ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.5, ALogP 2.94, HBA 5, HBD 2, PSA 83.02, QED 0.53
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: LHABRXRGDLASIH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.48, ALogP 3.02, HBA 4, HBD 3, PSA 85.92, QED 0.46
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2ccccc2s1
InChIKey: NHABJQWMJCBJAR-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human PLD2 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.54, ALogP 3.61, HBA 5, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XDEQHYWMTHWMQF-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 10150 nM (pChEMBL 4.989999771118164)
Descriptors: MW 306.28, ALogP 3.85, HBA 5, HBD 1, PSA 89.36, QED 0.62
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: LFWGZXMTCUOPFI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.36, ALogP 4.66, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(C)cc2)cc1
InChIKey: BPQHAKKJCUVPDN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  55270 nM (pChEMBL 4.257999897003174)
Descriptors: MW 354.41, ALogP 5.28, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): O=C(OCC1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNFHHOXCDUAYSR-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1 (unknown origin) in the presence of [33P]ATP by kinase hotspot assay
Measurement: IC50 = 21.58 nM (pChEMBL 7.670000076293945)
Descriptors: MW 371.44, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1
InChIKey: PTILEOLOGGMFCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 399.5, ALogP 3.87, HBA 6, HBD 2, PSA 66.22, QED 0.51
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNSZHQUDPHATEN-QFIPXVFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.56, ALogP 5.09, HBA 7, HBD 1, PSA 72.65, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: NOHFHPIPRSKJQF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.43, ALogP 3.92, HBA 5, HBD 0, PSA 51.27, QED 0.55
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: DMZTWOCJNVKCBW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 512.66, ALogP 4.35, HBA 8, HBD 2, PSA 78.69, QED 0.32
Compound (SMILES): CC(C)Nc1ncnc2oc(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c12
InChIKey: SSVDSZIWJBBCNN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 442.56, ALogP 5.85, HBA 6, HBD 1, PSA 63.42, QED 0.37
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NC(CC(C)C)C(=O)O)c1=O
InChIKey: VHRFTKXADAZJCT-UVKLAMSESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 584.71, ALogP 3.95, HBA 8, HBD 4, PSA 167.69, QED 0.23
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCCc2cccs2)c1=O
InChIKey: IYNNJMRCPJPTMI-UXMRNZNESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 580.75, ALogP 4.76, HBA 8, HBD 3, PSA 130.39, QED 0.24
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2cc(OC)cc(OC)c2)c1=O
InChIKey: DWGRSJBIHVFBFL-QBHOUYDASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 620.75, ALogP 4.67, HBA 9, HBD 3, PSA 148.85, QED 0.21
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2ccc3c(c2)OCCO3)c1=O
InChIKey: VIUJQQJJJZNKDP-UXMRNZNESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 604.7, ALogP 4.56, HBA 9, HBD 3, PSA 148.85, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O
InChIKey: PSEYKDQFSOGYNR-ZENAZSQFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.61, ALogP 2.3, HBA 10, HBD 4, PSA 184.85, QED 0.25
Compound (SMILES): CCCCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O.O=C(O)C(F)(F)F
InChIKey: YMQHMWHRGTYISC-KHTASDDNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.66, ALogP 1.79, HBA 11, HBD 4, PSA 188.09, QED 0.22
Compound (SMILES): c1ccc(-c2oc3nccc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: BDRDZIHCMNAENW-IBGZPJMESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.45, ALogP 5.75, HBA 4, HBD 1, PSA 47.29, QED 0.49
Compound (SMILES): c1ccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1
InChIKey: QUIQCYFSBGOBKE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.51, ALogP 4.48, HBA 5, HBD 2, PSA 53.33, QED 0.5
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: WLKGPIPZNVLVAM-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 527.67, ALogP 4.19, HBA 8, HBD 2, PSA 75.03, QED 0.32
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: JPVQIIJQJZQGID-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 511.67, ALogP 4.95, HBA 7, HBD 2, PSA 65.8, QED 0.31
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCn4ccnc4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: WYNDNQIGGGWABE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 508.63, ALogP 4.75, HBA 8, HBD 2, PSA 80.38, QED 0.28
Compound (SMILES): CC(C)N(CCOc1ccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1)C(C)C
InChIKey: KNNAWFQMISAWMQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 541.74, ALogP 5.98, HBA 7, HBD 2, PSA 65.8, QED 0.23
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: ZMWKUKIYVSUWAS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.7, ALogP 5.34, HBA 7, HBD 2, PSA 65.8, QED 0.29
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCc4ccncc4)c23)cc1
InChIKey: RSRIBZZUPWIEDF-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 518.66, ALogP 7.08, HBA 6, HBD 1, PSA 63.42, QED 0.21
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCc4cccnc4)c23)cc1
InChIKey: QKKHXTGUTLRIAS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.66, ALogP 7.08, HBA 6, HBD 1, PSA 63.42, QED 0.21