lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1
InChIKey: GZRKWISDSQAWCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.46, ALogP 1.26, HBA 7, HBD 2, PSA 118.73, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)C(C)(C)S(=O)(=O)C3CCOCC3)[nH]2)cc1
InChIKey: JXZKCVGVXYCLNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.48, ALogP 1.79, HBA 7, HBD 2, PSA 123.27, QED 0.75
Compound (SMILES): CN(C1CCOCC1)C(C)(C)C(=O)Nc1cc(C(C)(C)CO)no1
InChIKey: MEETXXBYCWNNFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced cAMP production preincubated for 15 mins followed by forskolin challenge measured after 30 mins by HTRF assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 339.44, ALogP 1.77, HBA 6, HBD 2, PSA 87.83, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: WWVQOPCDGDSZNA-LBPRGKRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 382.39, ALogP 3.99, HBA 5, HBD 1, PSA 71.26, QED 0.87
Compound (SMILES): CN(C)CCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Br
InChIKey: ODCAZILQOIHJAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.38, ALogP 3.76, HBA 5, HBD 1, PSA 50.16, QED 0.82
Compound (SMILES): Cc1c2n(c(=O)c3cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c13)CCCC2
InChIKey: PIRXZRZNBGBOKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.51, ALogP 4.55, HBA 6, HBD 0, PSA 74.6, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2)N1CCOCC1
InChIKey: LPXBZYACXYOFTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.57, ALogP 4, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(O)C(S)c1ccccc1
InChIKey: QYIGFZOHYGYBLX-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Aeromonas hydrophila
UniProt: P26918
Assay: Inhibition of Aeromonas hydrophila CphA using fluorogenic cephalosporin as substrate
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 168.22, ALogP 1.74, HBA 2, HBD 2, PSA 37.3, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccnc1
InChIKey: VXEZGARHOOQROF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.55, ALogP 4.66, HBA 5, HBD 2, PSA 77.57, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccccn1
InChIKey: QZQHIZMWLSSLTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 511.55, ALogP 4.66, HBA 5, HBD 2, PSA 77.57, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccncc1
InChIKey: TZCHORVPIABICS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.55, ALogP 4.66, HBA 5, HBD 2, PSA 77.57, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccccc1
InChIKey: JMRRKKLKCKJNAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.56, ALogP 5.27, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnccn1
InChIKey: GMPJXUDTHSYMFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 512.54, ALogP 4.06, HBA 6, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cncnc1
InChIKey: GXOWLIMDPMBHGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 512.54, ALogP 4.06, HBA 6, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(N)nc1
InChIKey: UKUKMYNQIZPWGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 527.55, ALogP 3.64, HBA 7, HBD 3, PSA 116.48, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccc(O)nc1
InChIKey: OJPJDGJLZISYBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 527.55, ALogP 4.37, HBA 6, HBD 3, PSA 97.8, QED 0.44
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: GDMQQLTUNQPLAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 541.58, ALogP 4.1, HBA 7, HBD 3, PSA 102.49, QED 0.41
Compound (SMILES): CCNc1ncc(C(=O)Nc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: DZYCKIBGBIIICK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.61, ALogP 4.49, HBA 7, HBD 3, PSA 102.49, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC(C)C)nc1
InChIKey: ZCMYRJKAOMVSNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 569.63, ALogP 4.88, HBA 7, HBD 3, PSA 102.49, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CC2)nc1
InChIKey: NYDFTEKCLAIVPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 567.62, ALogP 4.63, HBA 7, HBD 3, PSA 102.49, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CCCC2)nc1
InChIKey: JXOIGPHKYOVJJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 595.67, ALogP 5.41, HBA 7, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CCCCC2)nc1
InChIKey: MQGPTUGZEDOVCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 609.7, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccccc2)nc1
InChIKey: PHBGPFOCLNZBNW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 603.65, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(N(C)C)nc1
InChIKey: OVEWETLZYFXEOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 555.61, ALogP 4.12, HBA 7, HBD 2, PSA 93.7, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIKey: XMTCFSFHPPARKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 550.59, ALogP 5.14, HBA 5, HBD 3, PSA 93.36, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ncc2c1
InChIKey: RPGBOGQFYIGBSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 551.57, ALogP 4.54, HBA 6, HBD 3, PSA 106.25, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccc2[nH]ccc2c1
InChIKey: URUXJQMHGMLTBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.6, ALogP 5.75, HBA 4, HBD 3, PSA 80.47, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(NC(=O)c4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: JQWHOTXNAZAESI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 536.56, ALogP 4.83, HBA 5, HBD 3, PSA 93.36, QED 0.33
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIKey: HUSRTGBJPIPAKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 564.61, ALogP 5.4, HBA 5, HBD 3, PSA 93.36, QED 0.28
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIKey: SUUZFEQGUGHTTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 578.64, ALogP 5.96, HBA 5, HBD 3, PSA 93.36, QED 0.25
Compound (SMILES): COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)c(Cl)c1
InChIKey: XMRGVTPFJVXUMB-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 386.83, ALogP 2.94, HBA 5, HBD 1, PSA 82.79, QED 0.85
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: YSZJWCGQNYCVTI-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 374.8, ALogP 3.07, HBA 4, HBD 1, PSA 73.56, QED 0.89
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1Cl)C(=O)N1CCc2c(C#N)cccc21
InChIKey: OPSKHUQVAQWGKY-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 391.25, ALogP 3.58, HBA 4, HBD 1, PSA 73.56, QED 0.86
Compound (SMILES): C[C@](O)(COc1ccc(Br)cc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: MXWJPXCLEYOXQS-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR NTD (1 to 561 aa) expressed in CV1 cells coexpressing human AR-LBD (644-919 aa) assessed as N/C-termini interaction by androgenic assay
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 419.25, ALogP 3.18, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: UQONPZNBMIQADI-XWVZOOPGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 556.51, ALogP 5.47, HBA 5, HBD 1, PSA 100.98, QED 0.46
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZTMSSDQFJNEUNG-WMMXXEOUSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.52, ALogP 5.47, HBA 5, HBD 1, PSA 100.98, QED 0.45
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIKey: WPJSNLWFVMFFSG-FPOVZHCZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.48, ALogP 3.89, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: FGLHWNAUXDJDRA-VXKWHMMOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 407.53, ALogP 4.31, HBA 4, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3Cc1ccccc1)c1ccc(F)cc1
InChIKey: RLXPBWGKEXGWMJ-SVBPBHIXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 469.6, ALogP 5.49, HBA 4, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): COc1cc2c3c(c1)N(C)CCN3[C@H]1CCN(CCCC(=O)c3ccc(F)cc3)C[C@@H]21
InChIKey: ODXIOKASJQTTEX-VXKWHMMOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 423.53, ALogP 3.93, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: KZYUPKXEHNEFIY-NRDMVMEKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as reduction of chemotaxis in presence of 0.1 M BSA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 517.61, ALogP 2.96, HBA 5, HBD 1, PSA 86.79, QED 0.6
Compound (SMILES): CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O
InChIKey: VPQJUCNKBPHRCP-FKVLARQCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as reduction of chemotaxis in presence of 0.1 M BSA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 531.64, ALogP 3.35, HBA 5, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)C)C1
InChIKey: SHZQFCCAXXWWLW-MALNDZBISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as reduction of chemotaxis in presence of 0.1 M BSA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 545.67, ALogP 3.74, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1
InChIKey: GQRNJMIZAVHYCF-MALNDZBISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human monocytes assessed as reduction of chemotaxis in presence of 0.1 M BSA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 559.7, ALogP 4.13, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: WSANIYPIWXGLEG-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: TZXWLEXBWCBJTK-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 641.81, ALogP 2.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: CPQMYSRHKXCHJU-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: FSDAHJDHUQDCNF-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 643.79, ALogP 2.13, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@H](Cc2c(C)cc(C)cc2C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: PWXLLCXDDUKGRD-ZYADHFCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 683.89, ALogP 3.66, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GKVLXSNNBUSNOA-XWGVYQGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 491.59, ALogP 1.56, HBA 5, HBD 5, PSA 154.54, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: OPLCYKYAOILVPS-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 502.62, ALogP 2.24, HBA 5, HBD 4, PSA 138.75, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: FVYRGRRGGSESBL-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 2.24, HBA 5, HBD 4, PSA 138.75, QED 0.37
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: XNBWKHVQZJPNPX-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 494.64, ALogP 2.01, HBA 5, HBD 4, PSA 138.75, QED 0.44
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
InChIKey: XAJGBUZQZJQFDK-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.274 nM (pChEMBL 9.5600004196167)
Descriptors: MW 480.61, ALogP 1.7, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1
InChIKey: NKOHKWPHYBOMJX-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 301.33, ALogP 1.2, HBA 6, HBD 3, PSA 117.52, QED 0.49
Compound (SMILES): N#Cc1ccc(CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: GWZOSZRSFBULCC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.33, ALogP 1.39, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): COc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: SQNJCPSJSYBCFC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.36, ALogP 1.21, HBA 7, HBD 3, PSA 126.75, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
InChIKey: BEABLOARQQCZHM-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.36, ALogP 1.21, HBA 7, HBD 3, PSA 126.75, QED 0.47
Compound (SMILES): CC(Sc1nc2nc(N)[nH]c(=O)c2[nH]1)C(=O)c1ccccc1
InChIKey: WMRNTHKIMJOGCD-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 315.36, ALogP 1.59, HBA 6, HBD 3, PSA 117.52, QED 0.5
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: PSZYZEZKPQGGPA-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 integrin receptor (unknown origin) after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.61, ALogP 4.57, HBA 7, HBD 3, PSA 119.01, QED 0.25
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: NEEFZJDFXACOOY-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 integrin receptor (unknown origin) after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.62, ALogP 3.64, HBA 7, HBD 3, PSA 126.85, QED 0.28
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(C)(O)Cc1cc2ccncc2[nH]1
InChIKey: PZPQWFDLBYRFRX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.44, ALogP 4.37, HBA 3, HBD 2, PSA 58.14, QED 0.69
Compound (SMILES): CCC(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
InChIKey: PSVUKSBGYCPEPY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 370.47, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(C)C
InChIKey: XLVWWNSBFIWDGB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.5, ALogP 5.01, HBA 3, HBD 2, PSA 58.14, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(C)(C)C
InChIKey: UOQDJARZYKYGGM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.52, ALogP 5.4, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): CCC(C)(C)C(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
InChIKey: MDONCBVHXUPFSV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.55, ALogP 5.79, HBA 3, HBD 2, PSA 58.14, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CC1
InChIKey: XVRMBKTWYOUVHL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 382.48, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CCC1
InChIKey: IDQLLXNOYLBCPV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 396.51, ALogP 5.15, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C1CCCC1
InChIKey: QHOJOECNCQYKGI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.53, ALogP 5.54, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: DCDROSDZJJENGM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.52, ALogP 5.4, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
InChIKey: WFWYPLJPWQFIDB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 382.48, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
InChIKey: ACXWUSNNWQQMLC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.48, ALogP 5.06, HBA 2, HBD 2, PSA 48.91, QED 0.64
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-DEOSSOPVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-XMMPIXPASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of TAMRA-labeled dexamethasone from mineralocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(-c3ccc(Cl)c(Cl)c3)nn12
InChIKey: XPPIGTKEEHRYND-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 9078.21 nM (pChEMBL 5.039999961853027)
Descriptors: MW 313.17, ALogP 3.05, HBA 4, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(C(F)(F)F)cc1
InChIKey: XOIZLOGJRADKGZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 3819.44 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.41, ALogP 2.35, HBA 5, HBD 4, PSA 104, QED 0.5
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): O=C1NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: HZZFBUZSKAVIOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 228.19, ALogP 0.03, HBA 5, HBD 1, PSA 106.38, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: XYCJRSXRKVUMQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 224.2, ALogP 1.06, HBA 4, HBD 1, PSA 112, QED 0.44
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc21
InChIKey: SQDYNGFEUZMJJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 326.34, ALogP 1.37, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): Cc1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIKey: ARHKFMAWHLNWAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.36, ALogP 1.67, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4C(F)(F)F)nn3)ccc21
InChIKey: AXALTRSZNOOXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.33, ALogP 2.39, HBA 6, HBD 1, PSA 93.95, QED 0.72
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)cc1
InChIKey: YCRQMZCTGOAPJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.36, ALogP 1.37, HBA 7, HBD 1, PSA 103.18, QED 0.76
Compound (SMILES): Cc1cc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)ccc1F
InChIKey: NXCMIBNKQSKHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 358.35, ALogP 1.81, HBA 6, HBD 1, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c(C)c1
InChIKey: KBKJPIPYSGMYRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.39, ALogP 1.68, HBA 7, HBD 1, PSA 103.18, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIKey: GLACIENDIGECHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 405.42, ALogP 0.01, HBA 8, HBD 2, PSA 154.11, QED 0.62
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc21
InChIKey: CUFOYUJLNJPOJR-RSQMQNDGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.41, ALogP -2.98, HBA 12, HBD 5, PSA 193.33, QED 0.32
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: UDSGXHVBGNZXRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 512.65, ALogP 4.44, HBA 5, HBD 0, PSA 56.33, QED 0.4
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl
InChIKey: QOUMVERMRHELNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 496.66, ALogP 4.82, HBA 4, HBD 0, PSA 47.1, QED 0.31
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccccc3)CC[C@@H]12
InChIKey: KIOLUKGHLOUGFU-SFTDATJTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 375.52, ALogP 3.78, HBA 4, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccncc3)CC[C@@H]12
InChIKey: GCOQAARUFVDXHC-PMACEKPBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 3.17, HBA 5, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)N3CCC(F)(F)CC3)CC[C@@H]12
InChIKey: YNYJUMPPJZXNLG-OALUTQOASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.53, ALogP 3.15, HBA 4, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCOc3ccc(F)cc3)CC[C@@H]12
InChIKey: HQQJXCPFCHRCKP-SFTDATJTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.5, ALogP 3.72, HBA 4, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCNC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: LYOXRYZFGVMNBM-PMACEKPBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.49, ALogP 2.68, HBA 4, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3noc4ccccc34)CC[C@@H]12
InChIKey: FINYFOYZAZLCFE-FPOVZHCZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 388.51, ALogP 3.89, HBA 5, HBD 0, PSA 35.75, QED 0.68
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3noc4cc(F)ccc34)CC[C@@H]12
InChIKey: ZJYUQATUAGWNGI-FPOVZHCZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.51, ALogP 4.03, HBA 5, HBD 0, PSA 35.75, QED 0.65
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3n[nH]c4cc(F)ccc34)CC[C@@H]12
InChIKey: RSNYLBGZLKEOAP-UGKGYDQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.52, ALogP 3.76, HBA 4, HBD 1, PSA 38.4, QED 0.72
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCc3cc4c(cc3Cl)NC(=O)C4)CC[C@@H]12
InChIKey: OTDPJMWYRGSJQU-RXVVDRJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.96, ALogP 3.51, HBA 4, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): Cc1ccn2c(=O)c(CCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CCN5C)c(C)nc2c1
InChIKey: MDKGKTITVZUGQM-VXKWHMMOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 429.57, ALogP 2.98, HBA 6, HBD 0, PSA 44.09, QED 0.64
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC[C@@H]12
InChIKey: SAVMLHSMVPTFGK-LRSLUSHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.6, ALogP 3.07, HBA 5, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC[C@@H]12
InChIKey: VDIYIRDGLOQARY-WOZUAGRISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.57, ALogP 2.68, HBA 5, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CN1CCN2c3c(cccc31)[C@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]12
InChIKey: HOIIHACBCFLJET-NHCUHLMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CN1CCN2c3c(cccc31)[C@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: HOIIHACBCFLJET-RTWAWAEBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]12
InChIKey: HOIIHACBCFLJET-LEWJYISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CCN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: ZVZSSCYKMISSIN-UNMCSNQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.53, ALogP 4.31, HBA 4, HBD 0, PSA 26.79, QED 0.69