lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1(OC)CCC2CN(C)C1CN2Cc1ccccc1
InChIKey: DYQCCDJANMOVRW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 1.95, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1
InChIKey: IEBSBPORJZXBGY-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in rat brain synaptosome membrane by radioligand binding assay
Measurement: Ki = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 701.23, ALogP 2.16, HBA 6, HBD 7, PSA 208.52, QED 0.08
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: QKBVJESURFKHSK-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in rat brain synaptosome membrane by radioligand binding assay
Measurement: Ki = 4789 nM (pChEMBL 5.320000171661377)
Descriptors: MW 666.78, ALogP 1.5, HBA 6, HBD 7, PSA 208.52, QED 0.08
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1
InChIKey: GDPQVNYUWUCSIG-RTNMLALUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in rat brain synaptosome membrane by radioligand binding assay
Measurement: Ki = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 758.28, ALogP 1.27, HBA 7, HBD 8, PSA 237.62, QED 0.06
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: OEGSFHSEWVWDGF-RTNMLALUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in rat brain synaptosome membrane by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 723.84, ALogP 0.62, HBA 7, HBD 8, PSA 237.62, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: YPEUTQKEMPFPKO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 22670 nM (pChEMBL 4.639999866485596)
Descriptors: MW 235.16, ALogP 1.76, HBA 6, HBD 1, PSA 119.4, QED 0.62
Compound (SMILES): Cc1nc2ccccc2c(=O)[nH]1
InChIKey: FIEYHAAMDAPVCH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 160.18, ALogP 1.23, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIKey: PMROMFBTYNBPHW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): Cc1cccc2sc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIKey: DTZWTHQTRJTLDO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.81, ALogP 7.67, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc2c1
InChIKey: YAQJDQSFMATAHT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.81, ALogP 7.67, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): CN(C)Cc1c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIKey: GUWHVNCCIYIYIP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.44, ALogP 6.77, HBA 4, HBD 2, PSA 61.44, QED 0.31
Compound (SMILES): CN(C)Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc2c1
InChIKey: MQKQSGLRSREOQS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.88, ALogP 7.43, HBA 4, HBD 2, PSA 61.44, QED 0.27
Compound (SMILES): CN1CCN(Cc2c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc3ccccc23)CC1
InChIKey: VCMKFROKSDQHLO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 553.52, ALogP 6.46, HBA 5, HBD 2, PSA 64.68, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cc4)sc3c2)CC1
InChIKey: PHYGKMMNCNPGMU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 587.96, ALogP 7.11, HBA 5, HBD 2, PSA 64.68, QED 0.25
Compound (SMILES): O=C(O)CN1CCN(Cc2ccc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cc4)sc3c2)CC1
InChIKey: HJYCQWMDGTUWII-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 631.97, ALogP 6.57, HBA 6, HBD 3, PSA 101.98, QED 0.2
Compound (SMILES): Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: YXKVUHJYIPCGRM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.75, ALogP 6.52, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): Cc1cc(Cl)c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)s1
InChIKey: BQBNVFZMPTVXJE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.75, ALogP 6.52, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): CN1CCN(Cc2cc(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)s2)CC1
InChIKey: RAJDVLCJFXQAIS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 537.9, ALogP 5.96, HBA 5, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CN2CCOCC2)c1Cl
InChIKey: RBGVIOAFMJAATH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 524.86, ALogP 6.05, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1sc(CN2CCOCC2)cc1Cl
InChIKey: QOHWJHLSEMXCMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.86, ALogP 6.05, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2ccnc2)c1Cl
InChIKey: URIZEPZRDZSTNX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 505.81, ALogP 6.46, HBA 5, HBD 2, PSA 76.02, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1sc(Cn2ccnc2)cc1Cl
InChIKey: NYTXQSBCDGIIBX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 505.81, ALogP 6.46, HBA 5, HBD 2, PSA 76.02, QED 0.32
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c(Cl)c1CN1CCN(C)CC1
InChIKey: INKAAAVRNUCZBR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 551.93, ALogP 6.27, HBA 5, HBD 2, PSA 64.68, QED 0.38
Compound (SMILES): Cc1c(CN2CCN(C)CC2)sc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: XNZLOUVGIOARBF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.93, ALogP 6.27, HBA 5, HBD 2, PSA 64.68, QED 0.38
Compound (SMILES): CCCNCc1sc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c(Cl)c1CNCCC
InChIKey: FWTSOYMNLPZPPX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 567.97, ALogP 7.21, HBA 5, HBD 4, PSA 82.26, QED 0.17
Compound (SMILES): CCCN1CC2SC(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)=C(Cl)C2C1
InChIKey: PWXYVVOGSGGNIT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 510.87, ALogP 6.09, HBA 4, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): CCN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
InChIKey: URWOFVWFYVNSPO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 551.93, ALogP 6.35, HBA 5, HBD 2, PSA 64.68, QED 0.36
Compound (SMILES): CC(=O)N1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
InChIKey: PRXYXBVCYQVJNW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 565.91, ALogP 5.88, HBA 5, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CN2CCSCC2)c1Cl
InChIKey: KHLOTGYYBBYMIA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.93, ALogP 6.76, HBA 5, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): O=C(O)CNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: ADSZIGUFCCRNIO-DUXPYHPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 237.21, ALogP 0.31, HBA 4, HBD 4, PSA 106.86, QED 0.45
Compound (SMILES): CCOC(=O)CN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: UPQXHLVWWXCGHX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 554.88, ALogP 6.21, HBA 6, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): CN(CCO)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: QNIUXBDPJGNTPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 512.85, ALogP 5.64, HBA 5, HBD 3, PSA 81.67, QED 0.36
Compound (SMILES): CN(Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl)CC(O)CO
InChIKey: FLTXDVPKENYNGT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 542.87, ALogP 5, HBA 6, HBD 4, PSA 101.9, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CNCCOCCO)c1Cl
InChIKey: UXFYQNNDCOYLRK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 542.87, ALogP 5.31, HBA 6, HBD 4, PSA 99.69, QED 0.25
Compound (SMILES): CN(CCOCCO)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: NBZNHZFHLOUBNK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 556.9, ALogP 5.65, HBA 6, HBD 3, PSA 90.9, QED 0.27
Compound (SMILES): CN(C)CCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: QDKKSLVXVLBPRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 539.92, ALogP 6.21, HBA 5, HBD 2, PSA 64.68, QED 0.34
Compound (SMILES): CCN(CC)CCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: YPBQWYRTPLXSAK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 567.97, ALogP 6.99, HBA 5, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): CN(C)CCCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: FWUDCJIXDFNQNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 553.94, ALogP 6.6, HBA 5, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): CN(CCN1CCCC1)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: FNZSBRAEFDXJOS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 565.95, ALogP 6.74, HBA 5, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CNCCCn2ccnc2)c1Cl
InChIKey: SGUFDEKHCMVEHV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 562.91, ALogP 6.59, HBA 6, HBD 3, PSA 88.05, QED 0.19
Compound (SMILES): CN1CCC(N(C)Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
InChIKey: IFLAFCATJQGCIF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 565.95, ALogP 6.74, HBA 5, HBD 2, PSA 64.68, QED 0.33
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3[nH]2)c1)NO
InChIKey: YONXIFHNDNWCKF-CMDGGOBGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.32, ALogP 2.92, HBA 3, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: MKAUGKLCEXBZIA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.4, ALogP 1.29, HBA 8, HBD 1, PSA 75.64, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cccn2)c1Cl
InChIKey: NYUCYTUIRJYMRW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 505.81, ALogP 6.46, HBA 5, HBD 2, PSA 76.02, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cncn2)c1Cl
InChIKey: AYGOWKYTIJMKLX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 506.8, ALogP 5.85, HBA 6, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2ccnn2)c1Cl
InChIKey: SGFUHAVCRILDAM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 506.8, ALogP 5.85, HBA 6, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: FIAWYVPXQKODAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.48, ALogP -0.06, HBA 10, HBD 2, PSA 135.8, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2nccn2)c1Cl
InChIKey: WKQORDONQMBRAN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 506.8, ALogP 5.85, HBA 6, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cnnn2)c1Cl
InChIKey: XAUOSNVKTOUKQA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 507.79, ALogP 5.25, HBA 7, HBD 2, PSA 101.8, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2ncnn2)c1Cl
InChIKey: UJXMNNKAKLLGON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 507.79, ALogP 5.25, HBA 7, HBD 2, PSA 101.8, QED 0.37
Compound (SMILES): c1ccc(CNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: QNWZQLGRNOWGTN-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. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.43, ALogP 1.16, HBA 8, HBD 1, PSA 75.64, QED 0.86
Compound (SMILES): CSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: HJPGTJZRQOHFSA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.85, ALogP 7.08, HBA 4, HBD 2, PSA 58.2, QED 0.39
Compound (SMILES): C[S+]([O-])Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: ZVZCIGHYDQHRNA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 501.84, ALogP 6.09, HBA 4, HBD 2, PSA 81.26, QED 0.4
Compound (SMILES): CS(=O)(=O)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: ZOHDIPRPSVMPAE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 517.84, ALogP 5.76, HBA 5, HBD 2, PSA 92.34, QED 0.43
Compound (SMILES): CN(C)CCSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: STGQYQZIWLRALS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 542.94, ALogP 7.01, HBA 5, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): COCCOCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: GAIANRODMUVKOQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.83, ALogP 6.38, HBA 5, HBD 2, PSA 76.66, QED 0.33
Compound (SMILES): COCCOCCOCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: OWASSQDGIGRWRL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 557.88, ALogP 6.39, HBA 6, HBD 2, PSA 85.89, QED 0.25
Compound (SMILES): CC1(C)OCC(COCc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)O1
InChIKey: YZZCILQJYSWGRF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 569.89, ALogP 6.88, HBA 6, HBD 2, PSA 85.89, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(COCC(O)CO)c1Cl
InChIKey: FLEZEQUDLQLWHA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin after 10 mins
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 529.83, ALogP 5.08, HBA 6, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIKey: HZLORASHKAHONJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.49, ALogP 1.84, HBA 9, HBD 3, PSA 135.36, QED 0.54
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: UCEVYDVOUKTNMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by HTRF assay in presence of ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.34, ALogP 2.69, HBA 5, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3o2)c1)NO
InChIKey: KMVDSQMVUNRCNZ-CMDGGOBGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 79.54, QED 0.34
Compound (SMILES): OCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: VBWTXRISKRSIFJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 24252.47 nM (pChEMBL 4.619999885559082)
Descriptors: MW 322.37, ALogP 2.76, HBA 7, HBD 4, PSA 94.99, QED 0.53
Compound (SMILES): Cc1c(OCCN2CCN(C)CC2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: GIEXDNCJZGFTFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by HTRF assay in presence of ATP
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 388.47, ALogP 0.96, HBA 8, HBD 0, PSA 71.28, QED 0.75
Compound (SMILES): Cc1ccnc(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)c1
InChIKey: DTANQDSROUTHIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using Poly rA.dT template
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 328.48, ALogP 4.01, HBA 3, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): Cc1cccc(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)n1
InChIKey: WALLGOIBLNJRNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using Poly rA.dT template
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 328.48, ALogP 4.01, HBA 3, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): Cc1cc(C)nc(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)c1
InChIKey: QNTZQCFJFOJNPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using Poly rC.dG template
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 342.51, ALogP 4.32, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1cc(C)nc(N2C(=O)CS[C@@H]2C23CC4CC(CC(C4)C2)C3)c1
InChIKey: QNTZQCFJFOJNPB-JCFBCRGFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using Poly rC.dG template
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 342.51, ALogP 4.32, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIKey: FEPAAIQAIYOLJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 609.52, ALogP 4.75, HBA 7, HBD 3, PSA 133.24, QED 0.3
Compound (SMILES): O=C(NC1CCCCC1)NC1CCCCC1
InChIKey: ADFXKUOMJKEIND-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.35, ALogP 2.95, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: VPXVPJQOPRBXPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-IHMCZWCLSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1
InChIKey: UUYFYCJBQNCVMV-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 562.74, ALogP 3.51, HBA 6, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation levels incubated for 15 mins by Alphalisa assay
Measurement: EC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): CN1CCCc2cc(O)ccc2Cc2ccccc2CC1
InChIKey: GSJUQPJCKBBTAO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 6122 nM (pChEMBL 5.210000038146973)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: PPRRDFIXUUSXRA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.41, ALogP 3.17, HBA 4, HBD 1, PSA 44.27, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CCCN(C)CCc1ccccc1C2
InChIKey: CNKNJMJEVKMFAR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3136 nM (pChEMBL 5.5)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: HWJXQZBZKJYOMP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCCc1ccccc1C2
InChIKey: IBGVTRNZLWEIPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CCC1
InChIKey: BHUNVFVEHNURLZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3964 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.43, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCCN(C)CCCc1ccccc1C2
InChIKey: FTEVXGASDTUTGT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 309.45, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCCN1CCCc3ccccc3C21
InChIKey: LQBNKUHZTYCCMU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CCCNCCc1ccccc1C2
InChIKey: WQWCHMWUOFCWFU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 6896 nM (pChEMBL 5.159999847412109)
Descriptors: MW 267.37, ALogP 3.06, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): COc1ccc(CCN2CCCc3ccccc3C2)cc1Cl
InChIKey: XJDSIWDPPZVMAG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.84, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cc2c(cc1Cl)CCN1CCCc3ccccc3C21
InChIKey: CSMHWQDLHDNUCX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.83, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1CCCN(C)CC2
InChIKey: QQSOUFSETSWOJX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 23903 nM (pChEMBL 4.619999885559082)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2cc(O)ccc2CC1
InChIKey: WHCKEFZLQQCXGO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCCN(C)CC2
InChIKey: FUBQWNPFXKULIT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 325.45, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CC(Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: RELXGTOYBSZOIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.56, ALogP 2.6, HBA 10, HBD 4, PSA 169.06, QED 0.22
Compound (SMILES): CC(Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: ATTPETUTYJEEIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.44, ALogP 0.65, HBA 9, HBD 5, PSA 178.01, QED 0.28
Compound (SMILES): Cc1c(COc2ccc(CC(C)NCC(O)c3cc(O)cc(O)c3)cc2)no[n+]1[O-]
InChIKey: QBYBQBZWPRJWRE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.45, ALogP 1.86, HBA 8, HBD 4, PSA 134.92, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: BMMUNRIWZAWCCV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 315.32, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CN1CCC[C@H]1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1c1ccc2ncccc2c1
InChIKey: UFMVKWVVWRCTER-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-RSAXXLAASA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-XFULWGLBSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIKey: GKDKCXZPVZTKFP-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P41593
Assay: Antagonist activity at mouse wild type PTH1 receptor expressed in MC3T3E1 cells assessed as inhibition of PTHrP (1-34)-stimulated cAMP production at 3 uM
Measurement: Kd = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 456.59, ALogP 5.86, HBA 4, HBD 2, PSA 76.62, QED 0.49
Compound (SMILES): CCN1CCC[C@H](Cn2c(-c3ccccc3C)nc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: GXCPGQHYWOEKEE-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 472.03, ALogP 6.42, HBA 4, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: WELQTBDQZUFHMC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 316.3, ALogP 2.99, HBA 2, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: MGZJKYTZNDZWJI-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.56, ALogP 5.45, HBA 4, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): CC(C)c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: CUZLQNOAHBUAIU-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.02, ALogP 5.96, HBA 4, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIKey: IJERYHSCLRZINL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP D130V mutant using varying ATP levels in presence of saturating levels of microtubule by Lineweaver-Burke plot
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 298.24, ALogP 4, HBA 1, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIKey: MWFNIZQJNQOVRR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP D130V mutant by ATPase assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.29, ALogP 3.13, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ARLXUYKHWSHMLR-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 409.96, ALogP 5.15, HBA 4, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): CC(C)N1CCC[C@H](Cn2cnc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: RFABPDMYZRHJJM-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.93, ALogP 4.84, HBA 4, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: KYGGFRZALCCXKR-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.6, ALogP 6.42, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): CC(C)c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ILNPGICYVIKHNL-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 437.56, ALogP 5.57, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): Cc1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: FRKXOBMDEXCHHD-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 409.51, ALogP 4.76, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CC(C)N1CCC[C@H](Cn2cnc3ccc(Oc4ccc(F)cc4)cc3c2=O)C1
InChIKey: KVPCNAOFPBDLEG-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 395.48, ALogP 4.45, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: PLVITMXWYNPPHG-JLPGSUDCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-selectin response
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 528.67, ALogP 7.25, HBA 6, HBD 2, PSA 71.03, QED 0.37
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3
InChIKey: QQGISFDJEJMKIL-JAIQZWGSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to GR
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 447.56, ALogP 6.12, HBA 6, HBD 3, PSA 70.95, QED 0.45
Compound (SMILES): COCc1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UZNBZDTUBTWOBU-MTJSOVHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to GR
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.58, ALogP 6.77, HBA 6, HBD 2, PSA 59.95, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(O)C(F)(F)F)O2)C(C)=CC(C)(C)N3
InChIKey: MJQKPIOTILTXNU-ODLFYWEKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 515.55, ALogP 7.22, HBA 6, HBD 3, PSA 70.95, QED 0.34
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1/C(C)=N/O)O2)C(C)=CC(C)(C)N3
InChIKey: KAAJYBMWABCTAG-OBPJPDDVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to GR
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.58, ALogP 6.83, HBA 7, HBD 3, PSA 83.31, QED 0.22
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(C)O)O2)C(C)=CC(C)(C)N3
InChIKey: QBUKAFSEUHGMMX-MTJSOVHGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.58, ALogP 6.68, HBA 6, HBD 3, PSA 70.95, QED 0.41
Compound (SMILES): CO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XTLUPLYDVHOHSW-BUZNVXKCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to GR
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 488.61, ALogP 7, HBA 7, HBD 2, PSA 72.31, QED 0.31
Compound (SMILES): CCO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KBVWGNZJBRNUFG-SKOCEMNQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 502.64, ALogP 7.39, HBA 7, HBD 2, PSA 72.31, QED 0.28
Compound (SMILES): CC/C=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CAVTYMQSFAIXRJ-AKXZRBJUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to GR
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 485.65, ALogP 8.44, HBA 5, HBD 2, PSA 50.72, QED 0.39
Compound (SMILES): O=C(NCCCO)NC12CC3CC(CC(C3)C1)C2
InChIKey: QADGUCFKHPQVSD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.36, ALogP 1.64, HBA 2, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIKey: DCFCBTICZZTNCX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 485.42, ALogP 6.2, HBA 5, HBD 4, PSA 117.37, QED 0.27