lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)ncc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: PPQIREHIODVYSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 589.7, ALogP 4.01, HBA 10, HBD 2, PSA 108.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(N(C)C)ncc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: MTMDQIGYIOXORW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 592.7, ALogP 3.2, HBA 11, HBD 2, PSA 111.76, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)cc2)CC1
InChIKey: BJLJQNWEMWZAPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 633.72, ALogP 4.87, HBA 8, HBD 2, PSA 99.81, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4)cn(C)c3=O)nc2)CC1
InChIKey: OMKARZOOTQMGSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 576.68, ALogP 5.26, HBA 8, HBD 1, PSA 75.4, QED 0.3
Compound (SMILES): Cc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
InChIKey: DDPZNTYDFQHBDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 590.7, ALogP 5.57, HBA 8, HBD 1, PSA 75.4, QED 0.28
Compound (SMILES): Cc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)c2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
InChIKey: RFRWGHSIAPNITJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 632.74, ALogP 5.34, HBA 9, HBD 1, PSA 84.63, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(N3CCN(C)CC3)cn2)c(=O)n(C)c1
InChIKey: HFTNEZGDPAHPNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 564.73, ALogP 5.8, HBA 7, HBD 2, PSA 82.5, QED 0.31
Compound (SMILES): O=C(NCc1ncc(Cl)cc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: XHHOMZJUDICMLT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 672.12, ALogP 5.26, HBA 6, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncc(C(F)(F)F)cc4F)cc3C3(CCS(=O)(=O)CC3)C2C2CC2)c1
InChIKey: SVNOMGQUPJFQLS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 662.69, ALogP 4.48, HBA 7, HBD 1, PSA 137.3, QED 0.38
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: GMLLSHNRXYDSNG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 738.13, ALogP 6.02, HBA 7, HBD 1, PSA 122.74, QED 0.29
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JJFUUZACIBZWST-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 688.58, ALogP 5.77, HBA 6, HBD 1, PSA 113.51, QED 0.35
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1
InChIKey: ZTUPUNKLDDKVAZ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat B35 cells after 16 hrs
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.44, ALogP 3.48, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(c3cccc(C)c3)CC2)s1
InChIKey: FGDGBQIAOLLRHU-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat B35 cells after 16 hrs
Measurement: EC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 329.47, ALogP 3.79, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(F)(c3ccccc3)CC2)s1
InChIKey: HYYWMUDKKSUEQM-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat B35 cells after 16 hrs
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.43, ALogP 3.56, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=c1ccc(Br)c2n1C[C@H]1CNC[C@@H]2C1
InChIKey: QGUJDQNVLMZXLT-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of alpha4beta2* nAChR low affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: XWZQGKUMJPPPFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 574.03, ALogP 5.99, HBA 8, HBD 1, PSA 85.95, QED 0.27
Compound (SMILES): N[C@@H](Cc1ccc([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIKey: BMICDGSEEDVSSF-JTQLQIEISA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.25, ALogP 0.57, HBA 5, HBD 3, PSA 143.76, QED 0.49
Compound (SMILES): Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1
InChIKey: OWBDWFBFPWPEAS-JTQLQIEISA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 0.24, HBA 4, HBD 4, PSA 126.64, QED 0.54
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: PJDSLCIRDJUODW-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 469.49, ALogP 3.81, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: BYLUJZQLLGLWAF-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 495.52, ALogP 4.34, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: PDTUDXQJKQVCPQ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.56, ALogP 5.24, HBA 4, HBD 2, PSA 95.58, QED 0.47
Compound (SMILES): O=C(O)C(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: BSPBEMOWEFCYBC-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 301.26, ALogP 2.5, HBA 2, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CN(CCOc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(=O)O
InChIKey: OHPJJMHYSRRCBK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as inhibition of retinol-induced protein/transthyretin interaction by HTRF assay
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 382.34, ALogP 3.95, HBA 3, HBD 2, PSA 78.87, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: MBKIFLFRYIEMRC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1C
InChIKey: VLHYFLPLTQFSPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.54, ALogP 4.38, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: CAWFRCMJYFIMLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.49, ALogP 3.77, HBA 4, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)n1
InChIKey: VWNMUULEHNRJQH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 403.53, ALogP 3.27, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ncccn2)CC1)c1cc2ccccc2cn1
InChIKey: IKIWWXGJBAISGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 390.49, ALogP 2.36, HBA 6, HBD 1, PSA 74.25, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1cc2ccccc2cn1
InChIKey: YPKNRVSBLNMPFJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.56, ALogP 4.12, HBA 5, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2)CC1)c1cc2ccccc2cn1
InChIKey: AJIGPZIDDACLTM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.51, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(F)cc2)CC1)c1cc2ccccc2cn1
InChIKey: RKLDGOMILCFJDT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.51, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(O)cc2)CC1)c1cc2ccccc2cn1
InChIKey: PEJKTDOJOAMLDH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.51, ALogP 3.27, HBA 5, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: QOYFIOFBKVQOQW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4n3)CC2)c1
InChIKey: PAAUBDWPMHOPRI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4n3)CC2)c1
InChIKey: KAXPLEDCXIAJCF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1ccc2ccccc2n1
InChIKey: YDUOGPTWZPFZHX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 389.5, ALogP 2.96, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccccc2N1
InChIKey: CLTAQMJYOUARDB-HSZRJFAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.55, ALogP 3.13, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)[C@H]3CCc4ccccc4N3)CC2)c1
InChIKey: GTISUCALIQQFFX-XMMPIXPASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 406.57, ALogP 3.44, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccccc2N1
InChIKey: CLTAQMJYOUARDB-QHCPKHFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.55, ALogP 3.13, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)[C@@H]3CCc4ccccc4N3)CC2)c1
InChIKey: GTISUCALIQQFFX-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.57, ALogP 3.44, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1
InChIKey: OURPZJJZFFKVJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)n1
InChIKey: IQJMNZLVYKGIIF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 352.48, ALogP 2.72, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)n1
InChIKey: JZXUXPRHDPKHEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccc1
InChIKey: MXPOQDYZUGUMLL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 387.53, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1ccccc1
InChIKey: UIIXJYGCNLZGHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.51, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: AYAGRFXLIOXRCZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 338.45, ALogP 2.41, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)c1
InChIKey: HIHVVYZXHODHBR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1
InChIKey: CHWNCWDZWSQLTG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 2.12, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1
InChIKey: CXYBQVQGXXMVAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.47, ALogP 1.82, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cccc(C)n3)CC2)c1
InChIKey: KUPPIFHNMMBQBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.51, ALogP 2.73, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cccnc1
InChIKey: OJEDMBNNWQTAKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.45, ALogP 2.41, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(N)=O
InChIKey: LWUHWHABBRUJHH-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=[N+]=[N-])C(N)=O
InChIKey: ODNNSKWWOYPWAO-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1052.26
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCN=[N+]=[N-])C(N)=O
InChIKey: XKDVAFONAIGHHA-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1052.26
Compound (SMILES): CCCCCC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CN=[N+]=[N-])C(N)=O
InChIKey: GMRAYQVDTHJHDB-ZRBRQIMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1052.26
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: DIDFXWFVHNRNMN-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: XSZXAQQQODZNFG-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 1052.26
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: IEQKKCKIIGHHAM-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 1052.26
Compound (SMILES): CCCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: NQOHSNNZYWQEMU-ZRBRQIMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1052.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCN=[N+]=[N-])C(N)=O
InChIKey: FAONKRMCZFSASU-PCYFNTAWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1038.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: NMYXFCWJVYVJBL-PCYFNTAWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 1038.23
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(N)=O
InChIKey: VYNGHUMPDYNLGJ-ZRBRQIMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1083.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KXPGBMNMTKVKHX-ZRBRQIMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(nn2)CCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KRBJCNKRJSCANK-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCc2cn(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OGFCDQWHBMDEHB-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCCc2cn(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YMFIKOFGKXEQLT-ZRBRQIMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PIOLFYWBAQKAOU-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCn2cc(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QILKOMANHAGCIP-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(nn2)CCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: OKIOWNSFKRZTEZ-PMHRFVFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1Cn2cc(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PEHRFDFLAZQRNT-ZRBRQIMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WHCCJAAINZRHAM-PCYFNTAWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1034.2
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(nn2)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: XUYPJACQMZDKJH-PCYFNTAWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 1034.2
Compound (SMILES): CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc(C(C)(C)C)c1
InChIKey: AMYVQFXKGYPZLQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to full-length His-tagged STAT5B (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 767.21, ALogP 8.46, HBA 5, HBD 2, PSA 115.22, QED 0.1
Compound (SMILES): O=C(NCCN1CCC(O)(Cc2ccc(F)cc2)CC1)Nc1ccnc2ccsc12
InChIKey: KYWALWWZQPDFMG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.53, ALogP 3.63, HBA 5, HBD 3, PSA 77.49, QED 0.56
Compound (SMILES): O=C(CC(Sc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIKey: UTDWHKHTQVYLAL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-bid from human recombinant N-terminal His-tagged Mcl-1 (1 to 319) expressed in Escherichia coli BL21(DE3) after 120 mins by TR-FRET assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.94, ALogP 6.21, HBA 3, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): O=C(CC(Cc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIKey: KJBPATWYHUCNMF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Reversible inhibition of human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 30 to 120 mins by TR-FRET assay in presence of F-bid
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.9, ALogP 5.9, HBA 2, HBD 1, PSA 54.37, QED 0.6
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(CC)C1=O
InChIKey: MAPNFCQQTMYDPS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.62, ALogP 4.58, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): O=C1NC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: KHNDKFGFIXWFLP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 331.82, ALogP 4.46, HBA 3, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: XAEPMFMCFFIZDH-FUMQJTLXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) by 19F NMR spectroscopy
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 666.65, ALogP 5.12, HBA 6, HBD 3, PSA 145.35, QED 0.28
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1[nH]c2cnccc2c1C)C(F)(F)F
InChIKey: JTNNQTQMGYMRGO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.44, ALogP 5.52, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cncc2[nH]1)C(F)(F)F
InChIKey: WPHQTOKGVMHYCJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.44, ALogP 5.52, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): Cc1cc2cc(CC(O)(CC(C)(C)c3cc(F)ccc3C)C(F)(F)F)[nH]c2cn1
InChIKey: AFQIBZSGVWHLSI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 408.44, ALogP 5.52, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C)nc(C)c2[nH]1)C(F)(F)F
InChIKey: CXXWEXDTTVWKSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 438.47, ALogP 5.53, HBA 3, HBD 2, PSA 58.14, QED 0.5
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(-c3ccccc3)ncc2[nH]1)C(F)(F)F
InChIKey: COSBNJYEIDBEST-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 470.51, ALogP 6.88, HBA 2, HBD 2, PSA 48.91, QED 0.3
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N)ncc2[nH]1)C(F)(F)F
InChIKey: VVCVRVUPFSJFRH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.43, ALogP 4.8, HBA 3, HBD 3, PSA 74.93, QED 0.53
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N(C)C)ncc2[nH]1)C(F)(F)F
InChIKey: GJXAQWRUPWTIBX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 437.48, ALogP 5.28, HBA 3, HBD 2, PSA 52.15, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(OC(C)C)ncc2[nH]1)C(F)(F)F
InChIKey: PHUOGFXDMSBGIK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 452.49, ALogP 6, HBA 3, HBD 2, PSA 58.14, QED 0.43
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: CVNFMOXXWTZVDU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 479.52, ALogP 5.05, HBA 4, HBD 2, PSA 61.38, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C(N)=O)ncc2[nH]1)C(F)(F)F
InChIKey: TYOOOSONZFYFLZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.44, ALogP 4.31, HBA 3, HBD 3, PSA 92, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F
InChIKey: OVDGYTOZNODCOE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 488.5, ALogP 4.32, HBA 5, HBD 2, PSA 92.28, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1
InChIKey: QDMKBJCCHCGTOQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.5, ALogP 4.6, HBA 4, HBD 2, PSA 61.38, QED 0.58
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(F)c1
InChIKey: JNJSRSUVKCYZLN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 465.49, ALogP 4.74, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1
InChIKey: KAEZOVLEAHIZGN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 465.49, ALogP 4.74, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F
InChIKey: QGPHIACZTUTSAR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 495.52, ALogP 4.75, HBA 5, HBD 2, PSA 70.61, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(O)c1
InChIKey: ZDRXNMVEXXVGIO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 463.5, ALogP 4.31, HBA 5, HBD 3, PSA 81.61, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O
InChIKey: KXMQLNZZFBQWDK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 490.53, ALogP 3.7, HBA 5, HBD 3, PSA 104.47, QED 0.47
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: VDSMZEJGVOMCGQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 525.59, ALogP 4.01, HBA 6, HBD 2, PSA 95.52, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O
InChIKey: BAOUXBDVAPNGRU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 526.58, ALogP 3.25, HBA 6, HBD 3, PSA 121.54, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(C(N)=O)c1
InChIKey: CTEXWUFIJCMWCX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 490.53, ALogP 3.7, HBA 5, HBD 3, PSA 104.47, QED 0.47
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1
InChIKey: ZDCRSQSGCDAAAC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 525.59, ALogP 4.01, HBA 6, HBD 2, PSA 95.52, QED 0.48
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1
InChIKey: WGPUIGWWPPLBBA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 526.58, ALogP 3.25, HBA 6, HBD 3, PSA 121.54, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1C(N)=O
InChIKey: IWTKLSNKJDHVML-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 483.51, ALogP 3.27, HBA 5, HBD 3, PSA 126.14, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1C(C)(C)CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F
InChIKey: KFKJRDMWSDTAFQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.54, ALogP 3.53, HBA 5, HBD 3, PSA 112.15, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIKey: ZHDQJPLHDTXEKR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 518.58, ALogP 3.57, HBA 6, HBD 2, PSA 117.19, QED 0.49
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O
InChIKey: NHDBZQPHSRUJIZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 519.57, ALogP 2.82, HBA 6, HBD 3, PSA 143.21, QED 0.44
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(F)cc1C(N)=O
InChIKey: OXRSLCFSOLYHEH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 501.5, ALogP 3.41, HBA 5, HBD 3, PSA 126.14, QED 0.43
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1C(N)=O
InChIKey: UAYXTLWPZTYJEV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 517.96, ALogP 3.92, HBA 5, HBD 3, PSA 126.14, QED 0.44
Compound (SMILES): Cc1ccc(C(C)(C)CC(O)(Cc2cc3cc(S(C)(=O)=O)ncc3[nH]2)C(F)(F)F)c(C(N)=O)c1
InChIKey: KBCDLIHQEVOPOI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.54, ALogP 3.58, HBA 5, HBD 3, PSA 126.14, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccccc3C(N)=O)C(F)(F)F)[nH]c2cn1
InChIKey: HYFZBJIDQLQGIG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.54, ALogP 3.66, HBA 5, HBD 3, PSA 126.14, QED 0.44