lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: IQJGNSRTDWXVEA-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPAR-delta (unknown origin) by TR-FRET assay
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 470.78, ALogP 2.69, HBA 8, HBD 3, PSA 96.09, QED 0.49
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: HEYKDSRQXAECCF-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPAR-delta (unknown origin) by TR-FRET assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 517.78, ALogP 2.53, HBA 8, HBD 3, PSA 96.09, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc2C(F)(F)F)CC1
InChIKey: IYYUOMFAAASGGM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.01, ALogP 5.82, HBA 7, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): CCCCOc1ccc(-c2c(C)ncc(C(=O)O)c2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: UNUJRJCEJXKUFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human recombinant PPARalpha LBD expressed in HEK293 cells co-transfected with Gal4 assessed as beta-galactosidase activity by luciferase based transactivation assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 518.51, ALogP 6.33, HBA 4, HBD 2, PSA 88.52, QED 0.26
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: BUSOTANDABQRSW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.44, ALogP 4, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: ZKFLDLDLCDHCEV-WIYYLYMNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 378.34, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: MNFUKEWWCUWTRK-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 309.41, ALogP 3.66, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCC3)n2)c(Cl)c1
InChIKey: WVRJYKWDVYLJTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.28, ALogP 5.85, HBA 4, HBD 1, PSA 37.28, QED 0.71
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCC3)n2)c(F)c1
InChIKey: HZOQZBDSPKHUAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 307.37, ALogP 4.82, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-PVAVHDDUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at NR1/NR2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current at pH 7.6 at -40mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(S(N)(=O)=O)cc3)cnc2n1
InChIKey: CSHPDJRLDWXEIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 346.38, ALogP -0.16, HBA 9, HBD 4, PSA 175.79, QED 0.5
Compound (SMILES): C[C@H]1CN(CCC(=O)NC2CCCCC2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: BMHKIIFIIFIGDE-XKDCRVNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.54, ALogP 3.76, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): C[C@H]1CN(CCC(=O)N(C)c2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: HVRIGNNJMCAKCP-WPSZSDGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.52, ALogP 3.97, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
InChIKey: AMTQCENHQIDBHQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61125
Assay: Binding affinity to mouse bradykinin B1 receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 502.64, ALogP 1.96, HBA 7, HBD 1, PSA 100.54, QED 0.47
Compound (SMILES): CCCN(CCN1CCN(c2ncccn2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: QPFPLXIMWCZMQV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 395.55, ALogP 2.57, HBA 6, HBD 1, PSA 55.73, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2cccnc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: LFLWSALOEDMVRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 394.56, ALogP 3.18, HBA 5, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cccc(C(=O)c4ccccc4)c3n2)cc1
InChIKey: NMIJKSWDGCIHBF-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of sheep COX2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.47, ALogP 4.23, HBA 5, HBD 1, PSA 101.4, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1
InChIKey: HEBANQBIQGOEIX-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of sheep COX2
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 431.47, ALogP 4.23, HBA 5, HBD 1, PSA 101.4, QED 0.47
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncccc2[nH]1)C(F)(F)F
InChIKey: LYFIFVUTEYRUOT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F
InChIKey: YXQHFQSWIAZVFJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.41, ALogP 4.15, HBA 3, HBD 2, PSA 72.19, QED 0.35
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1cnc2ccccc2c1
InChIKey: MVKMHBXENCIAGV-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 463.97, ALogP 3.05, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1ccc(F)cc1
InChIKey: WJSLAVJCDJVONB-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.91, ALogP 2.64, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): COc1cccc(Cl)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: WPQSKLTVRIUFBU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.93, ALogP 4.98, HBA 5, HBD 1, PSA 48.95, QED 0.41
Compound (SMILES): COc1cccc(C)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: WPQJHJUCAXKHKN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.51, ALogP 4.63, HBA 5, HBD 1, PSA 48.95, QED 0.44
Compound (SMILES): COc1cc(C(=O)N2CCCc3ccccc32)cc(OC)c1OC
InChIKey: ZNRUHYACSYSCBU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 327.38, ALogP 3.31, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc2C(F)(F)F)CC1
InChIKey: NCTRDRAFCRZEPK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 574.99, ALogP 6.55, HBA 7, HBD 2, PSA 93.54, QED 0.27
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2Cl)cc(C(F)(F)F)c1
InChIKey: VBATWIHUVYQTSY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.86, ALogP 6.09, HBA 6, HBD 2, PSA 90.3, QED 0.35
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1Cc1cccc(Cl)c1
InChIKey: JHGFCWOZQNIVGW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 329.87, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccoc1
InChIKey: GUHBNEJVQSVUMF-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 313.4, ALogP 3.59, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1cccs1
InChIKey: XGTZBGNNSZZVLK-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 329.46, ALogP 4.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@H](c1ccc(C(F)(F)F)cc1)[C@H]1CCCCN1
InChIKey: YEJBZPQPWICRTD-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 301.31, ALogP 3.1, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: OMICYHDRQXQVRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 316.39, ALogP 4.45, HBA 6, HBD 1, PSA 80.42, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: IOWSONKQJRODBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 296.4, ALogP 4.41, HBA 5, HBD 1, PSA 61.07, QED 0.85
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(S(=O)(=O)O)cc3)cnc2n1
InChIKey: ZOAIIIMQIPTDLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.36, ALogP 0.44, HBA 9, HBD 4, PSA 170, QED 0.49
Compound (SMILES): Nc1nc(N)c2nc(CNCCc3ccc(S(N)(=O)=O)cc3)cnc2n1
InChIKey: WCRHQBWCHFXCQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 374.43, ALogP -0.44, HBA 9, HBD 4, PSA 175.79, QED 0.42
Compound (SMILES): CCN(C(=O)CCN1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12)c1ccccc1
InChIKey: UDQSZJJRSSSWTO-NXQMDHLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.54, ALogP 4.36, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): C[C@H]1CN(CCC(=O)NCc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: PWYUVPJTCJJDNB-WPSZSDGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.52, ALogP 3.62, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CCCN(CCN1CCN(c2ccncc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: JBAHBJRMOBCAFP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.56, ALogP 3.18, HBA 5, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccnc3)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: BEZGSFSQVUCZFC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.66, ALogP 4.85, HBA 5, HBD 1, PSA 42.84, QED 0.51
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2cc(C(=O)O)c3cccc(C(=O)c4ccccc4)c3n2)cc1
InChIKey: PWWCMEJOIHJARC-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of sheep COX2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.39, ALogP 5.77, HBA 4, HBD 1, PSA 116.02, QED 0.2
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1
InChIKey: KNKVOQPPBHPUAF-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of sheep COX2
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.39, ALogP 5.77, HBA 4, HBD 1, PSA 116.02, QED 0.2
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2o1)C(F)(F)F
InChIKey: FJNNUNSQTYMTMN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 411.39, ALogP 5.18, HBA 4, HBD 1, PSA 55.49, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2s1)C(F)(F)F
InChIKey: ORHHWJMIJCSUTC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.46, ALogP 5.65, HBA 4, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1cc2cc(F)ccc2[nH]1
InChIKey: HRCANAIPZZVDRQ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 469.95, ALogP 3.12, HBA 4, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc2ccccc2c1
InChIKey: SGQZPQLYBRRDMU-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.52, ALogP 3.28, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): CCOc1ccccc1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: IZMYNAZDOKXFDK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.51, ALogP 4.71, HBA 5, HBD 1, PSA 48.95, QED 0.42
Compound (SMILES): COc1ccccc1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: PAEDPQXLBJMTGG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.48, ALogP 4.32, HBA 5, HBD 1, PSA 48.95, QED 0.46
Compound (SMILES): COc1cc(C2C=C(c3cccs3)Nc3ncnn32)cc(OC)c1OC
InChIKey: FUTFJVOKJBAOBP-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 370.43, ALogP 3.42, HBA 8, HBD 1, PSA 70.43, QED 0.74
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: FABQZDSYMCCCAA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.94, ALogP 5.91, HBA 7, HBD 2, PSA 93.54, QED 0.32
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccsc1
InChIKey: LNROKOGUORZBBV-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.46, ALogP 4.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccco1
InChIKey: PKLJJOYWJBBUAO-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 313.4, ALogP 3.59, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccncc1
InChIKey: RLLOCIZJNXWKIC-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.42, ALogP 3.39, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: NALBVOJODAQHJY-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(Cl)cc3Cl)cs2)CC1
InChIKey: QDVKHDBSNKGHDG-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 354.31, ALogP 6.09, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CNCCc3ccc(S(=O)(=O)O)cc3)cnc2n1
InChIKey: GNFPWULEJCVJOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 375.41, ALogP 0.16, HBA 9, HBD 4, PSA 170, QED 0.34
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)cnc2n1
InChIKey: KBKPMXIFQOBRNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 493.55, ALogP 0.82, HBA 10, HBD 5, PSA 204.89, QED 0.23
Compound (SMILES): C[C@H]1CN(CCC(=O)NCC2CCCCC2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: NJTSQQWAQBAVLU-WPSZSDGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.56, ALogP 4, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): C[C@H]1CN(CCC(=O)NC(C)(C)C)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: USXILZHZDBLWAI-CMPZQBNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.5, ALogP 3.22, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): CCCN(CCN1CCN(c2ccc(I)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: DFALWOBBEKTUMZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 519.47, ALogP 4.39, HBA 4, HBD 1, PSA 29.95, QED 0.55
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2c(O)cccc2C1
InChIKey: KLFRUTOTKKRLHR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 469.67, ALogP 5.45, HBA 4, HBD 1, PSA 29.95, QED 0.48
Compound (SMILES): CS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIKey: YESYBWIRYWKZCG-MGDFUXISSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]iodotyrosyl from human SST1 receptor expressed in CHO cells
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 545.1, ALogP 3.88, HBA 7, HBD 3, PSA 103.04, QED 0.34
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CRCDRPXNSXPMAX-BELIEFIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 535.65, ALogP 0.85, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ncccc21)C(F)(F)F
InChIKey: QFWHAFOCMOQSHC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 410.41, ALogP 4.85, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ccncc21)C(F)(F)F
InChIKey: JVNZWCHMCPIYAT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.85, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1cnc2ccccc2c1
InChIKey: FWKWDIDROGEGKL-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.5, ALogP 2.67, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc(F)cc1
InChIKey: XFGKFNGSCUSDRY-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 432.45, ALogP 2.26, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): Clc1cccc(Cl)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: PANUNJICXXHAIL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.35, ALogP 5.62, HBA 4, HBD 1, PSA 39.72, QED 0.4
Compound (SMILES): Cc1cccc(C)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: BASQZMOJDHSJPS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 391.51, ALogP 4.93, HBA 4, HBD 1, PSA 39.72, QED 0.47
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: XEOYOKXZWDCGGC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.96, ALogP 5.91, HBA 7, HBD 2, PSA 93.54, QED 0.3
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1cccnc1
InChIKey: NCMGDVQEMNIZAB-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 324.42, ALogP 3.39, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccn1
InChIKey: AZQUBJDTVAIXBC-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 324.42, ALogP 3.39, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(F)cc3F)cs2)CC1
InChIKey: JPHCRZORRHYPFP-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1
InChIKey: HXLYCLSIOLZRGB-CYVLTUHYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 299.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1
InChIKey: GLRXORXHVZWQJB-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): CCO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: LDTUYTORBPKTNO-QRKUABHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 343.42, ALogP 2.18, HBA 5, HBD 1, PSA 59, QED 0.89
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cc3)cnc2n1
InChIKey: NUXDNXKKRSNKHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 494.54, ALogP 1.42, HBA 10, HBD 5, PSA 199.1, QED 0.22
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SJSCUDHJQXKTQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 507.58, ALogP 0.84, HBA 10, HBD 4, PSA 196.1, QED 0.27
Compound (SMILES): C[C@H]1CN(CC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: OOXHSCAYTZKPOX-QXATTWAWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.46, ALogP 3.56, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): C[C@H]1CN(CC(=O)NC2CCCCC2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: UIUPLOYUEHEWMK-QXATTWAWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.51, ALogP 3.37, HBA 3, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)C1CCc2c(O)cccc2C1
InChIKey: SRCFLOVZPHBHHM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 470.66, ALogP 4.85, HBA 5, HBD 1, PSA 42.84, QED 0.51
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CRCDRPXNSXPMAX-DDKRZIBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.65, ALogP 0.85, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccn2n1)C(F)(F)F
InChIKey: HGZWFFDLJPIVDH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.69, HBA 4, HBD 1, PSA 46.76, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1cc2cc(F)ccc2[nH]1
InChIKey: ZXKPXFGTJBBJGQ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.48, ALogP 2.74, HBA 4, HBD 3, PSA 80.47, QED 0.53
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1
InChIKey: UTIXVFOLPPYJOB-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.53, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): Oc1cccc(O)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: ADSQCTGZHJXUFN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 395.46, ALogP 3.72, HBA 6, HBD 3, PSA 80.18, QED 0.43
Compound (SMILES): c1ccc(COc2ccccc2OCCNCCOc2ccccc2)cc1
InChIKey: MEUCRKVGHOJPJP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 363.46, ALogP 4.31, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc(C(F)(F)F)c2)CC1
InChIKey: ATQDMZRXTGWPPT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 574.01, ALogP 5.82, HBA 7, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): Cn1c(CO)cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: TZUJSYZUVNKMNJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.86, ALogP 5.57, HBA 6, HBD 3, PSA 101.3, QED 0.34
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(Cl)s1
InChIKey: FAKYYWUMXNCJOE-SJLPKXTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 363.91, ALogP 4.71, HBA 4, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(OC)cc1
InChIKey: PMKFGPNZRGUOSJ-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.46, ALogP 4.01, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCC[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: LQKQCQKZRUYZOI-SQWLQELKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 238.33, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.87
Compound (SMILES): c1ccc2c(c1)[C@H]1C[C@@]1(c1c[nH]cn1)C21CC1
InChIKey: FYLKUCQQWYKEOG-IUODEOHRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 222.29, ALogP 2.88, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cl.c1ccc(C2CC2)c(OCC2=NCCN2)c1
InChIKey: XFRXWLWUUDJHPB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 216.28, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+].[Na+]
InChIKey: YCXDDPGRZKUGDG-UHFFFAOYSA-L
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1CCCCC1
InChIKey: LJUNPHMOGNFFOS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 247.29, ALogP 2.08, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Br.C#CCOC(=O)C1=CCCN(C)C1
InChIKey: LRPUAFALRBYLTA-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 179.22, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCN(CCCl)Cc1ccccc1Br.Cl
InChIKey: NDDRNRRNYOULND-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.61, ALogP 3.51, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C[C@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1
InChIKey: VPVOXUSPXFPWBN-VKHMYHEASA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.22, ALogP -1.2, HBA 7, HBD 4, PSA 133.46, QED 0.51
Compound (SMILES): CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl
InChIKey: PPWHTZKZQNXVAE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.37, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: LKHRMULASXZCLG-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 231.08, ALogP 2.66, HBA 2, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): Br.NC1CCc2cc(O)c(O)cc2C1
InChIKey: ZGHHIOBQEXZBAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): O=Nc1ccc2oc(=O)ccc2c1
InChIKey: HXTDAUGEZTYMGP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 175.14, ALogP 2.19, HBA 4, HBD 0, PSA 59.64, QED 0.49
Compound (SMILES): Cl.NC1(C(=O)O)CC1
InChIKey: WTZRHZRMLYNBRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 101.11, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: SQNOQAMOMUBPHK-FFZCCNEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2.143 nM (pChEMBL 8.670000076293945)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): NC(=O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: BYGXICRJQZKUPA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.36, ALogP 2.28, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: ATADHKWKHYVBTJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): COC(=O)C(C)(N)Cc1ccc(O)cc1.Cl
InChIKey: OOVDEPZODSXAMU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.25, ALogP 0.83, HBA 4, HBD 2, PSA 72.55, QED 0.72
Compound (SMILES): CC[C@H]1[C@@H]2c3ccccc3C[C@]12c1c[nH]cn1
InChIKey: ARHWJJBPLJIHQP-AEGPPILISA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 224.31, ALogP 3.03, HBA 1, HBD 1, PSA 28.68, QED 0.83