lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: XURXMJIMPKTNSF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 645.55, ALogP 7.23, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(CC5CC5)oc4cc3CC2)n1C
InChIKey: FQKBVZIGJYRJIJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 478.62, ALogP 4.46, HBA 9, HBD 0, PSA 86.01, QED 0.27
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(N7CCCCC7)oc6cc5CC4)n3C)cccc2n1
InChIKey: QWRZAQFQULNINP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 567.76, ALogP 6.05, HBA 9, HBD 0, PSA 76.11, QED 0.17
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(N(C)C)oc6cc5CC4)n3C)cccc2n1
InChIKey: YZVLQPHHXCJUBM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 527.7, ALogP 5.13, HBA 9, HBD 0, PSA 76.11, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4ncoc4cc3CC2)n1C
InChIKey: PSMOCFUMBCKOPV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.53, ALogP 3.5, HBA 9, HBD 0, PSA 86.01, QED 0.34
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: OYUFXMRRZYKKDL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.56, ALogP 3.81, HBA 9, HBD 0, PSA 86.01, QED 0.33
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C1=C(O)C(c2ccccc2)OC1=O
InChIKey: YMQTUKGWLPJLEJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.18, ALogP 4.04, HBA 4, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ccccc2)OC1=O
InChIKey: STINOZQIDCIKJT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.47, ALogP 4.65, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1=C(O)C(c2ccccc2)OC1=O
InChIKey: OGXDQPQWWBRNME-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.74, ALogP 3.39, HBA 4, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: KESMZCYRWONIJD-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 521.62, ALogP 5.43, HBA 6, HBD 2, PSA 100.79, QED 0.33
Compound (SMILES): CCNC1(COc2cccnc2)CC1
InChIKey: MBMWZYIHYBGXLT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIKey: DOIRQSBPFJWKBE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 278.35, ALogP 3.6, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(-c7cc(C)nn7C)nc6c5CC4)n3C)cccc2n1
InChIKey: NZPLLWYDJFVQEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 578.75, ALogP 5.77, HBA 10, HBD 0, PSA 90.69, QED 0.17
Compound (SMILES): Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21
InChIKey: CFZCFLONWSUZFP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 529.65, ALogP 5.36, HBA 7, HBD 2, PSA 97.76, QED 0.31
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: WTOLMDZZQMSFOI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 7356 nM (pChEMBL 5.130000114440918)
Descriptors: MW 515.62, ALogP 5.35, HBA 6, HBD 3, PSA 108.62, QED 0.29
Compound (SMILES): COc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)cc1C#N
InChIKey: FRBARNOCQLXUDO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 37720 nM (pChEMBL 4.420000076293945)
Descriptors: MW 515.62, ALogP 5.78, HBA 6, HBD 1, PSA 86.94, QED 0.31
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12
InChIKey: IDBFQWPIXHNQQC-ZPVISIIKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.22, ALogP 2.61, HBA 4, HBD 0, PSA 70.4, QED 0.52
Compound (SMILES): CSc1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)ccc1C#N
InChIKey: HARWZFCKGQYXLE-MWABVPJASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.42, ALogP 2.73, HBA 5, HBD 0, PSA 70.4, QED 0.61
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: PFBMGLARFXVPTE-ZPVISIIKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.32, ALogP 3.02, HBA 4, HBD 0, PSA 70.4, QED 0.72
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: MTQRYGKSKPLDGU-RJAIZQQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 339.31, ALogP 3.15, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCCCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: QNVCPMXPXAEENP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 432.59, ALogP 4.42, HBA 4, HBD 0, PSA 70.83, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: JNZMNQVFIPASOT-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 72273 nM (pChEMBL 4.139999866485596)
Descriptors: MW 406.55, ALogP 3.89, HBA 4, HBD 0, PSA 70.83, QED 0.76
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCCC4)c(O)cc3c21
InChIKey: YBBYEUMFVCYTJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.99, ALogP 5.65, HBA 4, HBD 3, PSA 85.43, QED 0.24
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCOCC4)c(O)cc3c21
InChIKey: XGLYUVWSAYIXMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 503.99, ALogP 4.89, HBA 5, HBD 3, PSA 94.66, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: DJHAFQLSNXBKIX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 591.58, ALogP 6.52, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(CC7CC7)oc6cc5CC4)n3C)cccc2n1
InChIKey: KFMDKMLEGDZMCX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 538.72, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
InChIKey: FLIIXHVRMXEDPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 501.58, ALogP 5.53, HBA 7, HBD 0, PSA 59.98, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1
InChIKey: XQYFTHHWGHOOSS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.66, ALogP 5.37, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CN(Cc2ccccc2)C1=O
InChIKey: JKRIQNNJCFTRAF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.48, ALogP 4.53, HBA 3, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccccc1
InChIKey: UVIOPWAIOGENCM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.38, ALogP 4.25, HBA 3, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(O)c1
InChIKey: DMFNZWDAFAVBIA-KTKRTIGZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor by cell-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 403.61, ALogP 6.75, HBA 3, HBD 3, PSA 69.56, QED 0.15
Compound (SMILES): CNC1(CCOc2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: AZPVWIZXXORHAU-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: KOCSVLPLQCBIGW-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.65, ALogP 7.02, HBA 3, HBD 3, PSA 69.56, QED 0.17
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1
InChIKey: DKPQHFZUICCZHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 5211.9 nM (pChEMBL 5.28000020980835)
Descriptors: MW 343.43, ALogP 4.69, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5c(Cl)cc6oc(C)nc6c5CC4)n3C)cccc2n1
InChIKey: HULQLOOBDVQQSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 533.1, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.2
Compound (SMILES): CN(C)c1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)cc1C#N
InChIKey: IIHHZZWBKMCFLK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 15390 nM (pChEMBL 4.809999942779541)
Descriptors: MW 528.66, ALogP 5.83, HBA 6, HBD 1, PSA 80.95, QED 0.3
Compound (SMILES): CNc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)cc1C#N
InChIKey: QCVUEIXWZKWEDT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 8141 nM (pChEMBL 5.090000152587891)
Descriptors: MW 514.63, ALogP 5.81, HBA 6, HBD 2, PSA 89.74, QED 0.3
Compound (SMILES): Cc1[nH]/c(=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)sc1C(C)(C)C
InChIKey: DFVDHJMWARYDNV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 2.88, HBA 5, HBD 1, PSA 105.43, QED 0.67
Compound (SMILES): O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: DZOSFVGASVRXRK-CAODYFQJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 311.26, ALogP 2.37, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CC12CCC(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: XIPKOONRVCMMEC-OOLXCHQQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 325.29, ALogP 2.76, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)cc1C(F)(F)F
InChIKey: QZRQLVZGQQVBIK-BPNZPQAUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 336.27, ALogP 2.24, HBA 4, HBD 0, PSA 70.4, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: KNCQEUTZNNITIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 454.59, ALogP 4.38, HBA 4, HBD 1, PSA 79.62, QED 0.6
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: KNIISGNXGSTDEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 432.59, ALogP 4.47, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(C(C)CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: VNUWHBRXYDCOFA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 540.74, ALogP 6.32, HBA 8, HBD 0, PSA 72.87, QED 0.22
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: ILAPINSYTQOSTH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 580.68, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CN(C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O
InChIKey: CWXCDIQIRXEVOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 461.95, ALogP 5.12, HBA 4, HBD 3, PSA 85.43, QED 0.27
Compound (SMILES): COCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: TZVRVTZSSPWUGF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 528.68, ALogP 5.21, HBA 9, HBD 0, PSA 82.1, QED 0.2
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: MMAVGOXTOMTHGO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 548.66, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(C)(F)F)oc4cc3CC2)n1C
InChIKey: KGDPFNITOFAOLP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.56, ALogP 4.61, HBA 9, HBD 0, PSA 86.01, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4onc(C)c4cc3CC2)n1C
InChIKey: VPCYWMAVRBKXBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.56, ALogP 3.81, HBA 9, HBD 0, PSA 86.01, QED 0.33
Compound (SMILES): CCc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: RTMHXVRCXRAHLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.68, ALogP 5.63, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
InChIKey: MGOWFSPLAUIYQB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.5, ALogP 3.56, HBA 4, HBD 3, PSA 81.67, QED 0.64
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6onc(C)c6cc5CC4)n3C)cccc2n1
InChIKey: OZZLMZAQJKSGCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.66, ALogP 5.37, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
InChIKey: PINZJYQEHNHEHX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.46, ALogP 4.24, HBA 3, HBD 3, PSA 78.43, QED 0.54
Compound (SMILES): O=C(NCCN1CCCCC1)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZNUJAZSDJXSBIG-YVIFWTNJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A adenosine receptor
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 601.71, ALogP 1.9, HBA 11, HBD 5, PSA 157.89, QED 0.17
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)s1
InChIKey: AGHXSXMZVMLSGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 522.62, ALogP 5.3, HBA 9, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1N
InChIKey: SUBGOBRHJSIFTB-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 2062 nM (pChEMBL 5.690000057220459)
Descriptors: MW 500.61, ALogP 5.35, HBA 6, HBD 2, PSA 103.73, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)nnc1-c1ccccc1
InChIKey: PMOFOATUAABMTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.55, ALogP 5.23, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cl
InChIKey: LUUUTKDUZFFBKA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human recombinant Akt2
Measurement: IC50 = 7356 nM (pChEMBL 5.130000114440918)
Descriptors: MW 520.04, ALogP 6.42, HBA 5, HBD 1, PSA 77.71, QED 0.27
Compound (SMILES): Cc1cc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2cn1
InChIKey: RLZDEABBOHACIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: XVKVZJRZDGREIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 418.56, ALogP 4.08, HBA 4, HBD 1, PSA 79.62, QED 0.81
Compound (SMILES): CCCCNC(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: FWDQKPVLSVRYRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 406.55, ALogP 3.94, HBA 4, HBD 1, PSA 79.62, QED 0.74
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCOCC3)cc2n1CCO
InChIKey: VSGRXSHIXKUPPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 550.01, ALogP 3.8, HBA 8, HBD 3, PSA 113.26, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: MRAXIOYVXDJJBP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.56, ALogP 4.48, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CCO
InChIKey: WIXXUCKYLZMMCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 534.01, ALogP 4.56, HBA 7, HBD 3, PSA 104.03, QED 0.23
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCO
InChIKey: MXQJCXBZZGUBSZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.85, ALogP 4.09, HBA 5, HBD 3, PSA 91.56, QED 0.43
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: COKSKIXACCXTRS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.71, ALogP 6.07, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCCN6)n3C)cccc2n1
InChIKey: AJBBNBBBDUCRTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 500.67, ALogP 4.73, HBA 8, HBD 1, PSA 68.1, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
InChIKey: AJMNLBKMFPNGME-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 4.62, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): CC(C)CC1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1O
InChIKey: KZOWEKTYNNICLE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.47, ALogP 4.03, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(c2ccccc2)NC1=O
InChIKey: RSYBGZDWNUKPIV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 4.36, HBA 3, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): CNC1(CCCOc2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FFYBNGFIOFCROV-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 206.29, ALogP 1.99, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
InChIKey: YROMCCIDISNCOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.57, ALogP 4.93, HBA 8, HBD 0, PSA 72.87, QED 0.27
Compound (SMILES): Cc1ncccc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C
InChIKey: IQFXDOJWHPEPAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.57, ALogP 4.93, HBA 8, HBD 0, PSA 72.87, QED 0.27
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1
InChIKey: SXDMGWZDRWQMPS-DLBZAZTESA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of MMP15
Measurement: Ki > 7088 nM (pChEMBL 5.14900016784668)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): O=C1[C@H]2C3CCC(C3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: AZEYWBIKLUFKOJ-YPXMJKPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.27, ALogP 3.02, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC1[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-PESDSKBTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): CCOc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: WKIPITWCGDNMDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 4.74, HBA 5, HBD 1, PSA 88.85, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3c2C)cc1
InChIKey: KKUTUPAEQHOUFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 454.59, ALogP 4.65, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: RPKLYXZEDWZHSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 470.59, ALogP 4.35, HBA 5, HBD 1, PSA 88.85, QED 0.58
Compound (SMILES): CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)NC3=O
InChIKey: JAAWGUUOBQPIMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 507.97, ALogP 4.03, HBA 7, HBD 3, PSA 104.03, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: WAWZDKTUQQRILI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 552.63, ALogP 6, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: BVMLPMCCWDUGDH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.66, ALogP 5.29, HBA 8, HBD 0, PSA 72.87, QED 0.3
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: HGTGAIQIJPCZMF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 512.68, ALogP 5.54, HBA 8, HBD 0, PSA 72.87, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(CC(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: LAGGNVKIMAMGMQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 566.65, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.17
Compound (SMILES): CC(=O)N1CCOc2cc3c(cc21)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: MDWSQWMMLXSJIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.71, ALogP 4.67, HBA 8, HBD 0, PSA 76.38, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ccccc2)NC1=O
InChIKey: VHIJAUIYYZURPY-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.48, ALogP 4.23, HBA 3, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): CNC1(/C=C/c2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: JXZSJGIEQLCVEB-FREMDOHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 174.25, ALogP 1.85, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1cnc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1
InChIKey: CLKWUUNGQCSMKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.55, ALogP 4.32, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CC(C)(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: KCBXQUWPZNVZIG-VQTJNVASSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 450.54, ALogP 2.86, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): CC(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: FLPIBFXJTDQPCO-VQTJNVASSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 436.51, ALogP 2.69, HBA 6, HBD 3, PSA 104.96, QED 0.41
Compound (SMILES): O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: KPZMNMSYEODCQH-CAODYFQJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 322.7, ALogP 1.92, HBA 5, HBD 0, PSA 89.75, QED 0.47
Compound (SMILES): O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SCDDRAWTDGGDOH-CAODYFQJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 345.7, ALogP 3.03, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CCCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GUFHDBFHNDUDJA-MRWIZJNUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 503.68, ALogP 6.53, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: ZJEVPGYPMMBXFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 454.59, ALogP 4.68, HBA 4, HBD 0, PSA 70.83, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2Cl)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: PUDRHBJLNGSDRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 475.01, ALogP 4.99, HBA 4, HBD 1, PSA 79.62, QED 0.56
Compound (SMILES): Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: KJWBLKINPVCYRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 480.63, ALogP 5.22, HBA 4, HBD 1, PSA 79.62, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: DNRXFINWYKFCPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 440.57, ALogP 4.34, HBA 4, HBD 1, PSA 79.62, QED 0.64
Compound (SMILES): Cn1c2cc(OCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: BCVLVGSGZQVOKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 519.99, ALogP 4.34, HBA 7, HBD 2, PSA 93.03, QED 0.29
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: KBAMXOZNCXYSJT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 617.5, ALogP 6.45, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: YGOJZWAMJUGUJD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 577.55, ALogP 6, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)N(S(C)(=O)=O)CCO6)n3C)cccc2n1
InChIKey: UTIUIZHJMLEUQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 578.76, ALogP 4.08, HBA 9, HBD 0, PSA 93.45, QED 0.24
Compound (SMILES): CCc1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: ITVUSPVMUHFUQB-AZUAARDMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 422.49, ALogP 2.13, HBA 6, HBD 3, PSA 104.96, QED 0.42
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)C(F)(F)F)nc4c3CC2)n1C
InChIKey: VCJRZGBNXMAJCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 542.53, ALogP 5.16, HBA 9, HBD 0, PSA 86.01, QED 0.18
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nc3ccccn23)cc1
InChIKey: UWFRWYGMHWPIMQ-JKSUJKDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 462.43, ALogP 2.58, HBA 6, HBD 3, PSA 104.96, QED 0.4
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)ccc1Cl
InChIKey: OVMIORPNOMVMNH-BPNZPQAUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosphatase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 291.73, ALogP 2.32, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GUFHDBFHNDUDJA-GXJYFLSQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.68, ALogP 6.53, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CCCCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PCCSZLRCEHQSME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 545.76, ALogP 7.7, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GUFHDBFHNDUDJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 503.68, ALogP 6.53, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: ZNHNBEXEBBBFMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of radioligand from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 468.62, ALogP 5.07, HBA 4, HBD 0, PSA 70.83, QED 0.51
Compound (SMILES): Cn1c2cc(OCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: SJIUAJVZBGNRFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.99, ALogP 5.11, HBA 6, HBD 2, PSA 83.8, QED 0.28
Compound (SMILES): CCc1nn(C)c2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: FXBRDXOXJHZPDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 525.73, ALogP 5.37, HBA 8, HBD 0, PSA 64.66, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: USKZVJAZXRLUHK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 563.53, ALogP 5.74, HBA 8, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1
InChIKey: BYMRLNXYRMIIKD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 484.63, ALogP 4.98, HBA 8, HBD 0, PSA 72.87, QED 0.33
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: WHKXNUMKCCTWNI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 552.63, ALogP 6.08, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3
InChIKey: JCUBTYXXBDFOHF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.59, ALogP 5.05, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)N(C)C(=O)CO6)n3C)cccc2n1
InChIKey: ZENBFJWQHFZSBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 528.68, ALogP 4.28, HBA 8, HBD 0, PSA 76.38, QED 0.27
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)N(C)C(=O)CO4)n1C
InChIKey: ZWHFNBRLUSRMFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.58, ALogP 2.72, HBA 9, HBD 0, PSA 89.52, QED 0.4
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4c(cc3CC2)OCC(=O)N4)n1C
InChIKey: HAJIPROMBKTILW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.69, HBA 9, HBD 1, PSA 98.31, QED 0.45
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C
InChIKey: TUZSKSVCURDDOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 492.53, ALogP 4.52, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C
InChIKey: QJNRRDWLNVGLID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.56, ALogP 4.61, HBA 9, HBD 0, PSA 86.01, QED 0.28
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C(F)(F)C(F)(F)F)nc6c5CC4)n3C)cccc2n1
InChIKey: YJTUMJAALUNJJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 602.63, ALogP 6.72, HBA 8, HBD 0, PSA 72.87, QED 0.12