lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1
InChIKey: HZQHAAFWVRDHMZ-JKSUJKDBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium Nav1.5 channel assessed as inhibition of late sodium current elicited at -30 mV from holding potential of -110 mV
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 375.56, ALogP 4.57, HBA 5, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): O=S(=O)(O)Oc1cccc2cccc(Nc3ccccc3)c12
InChIKey: XCXVLPCQWWFEQW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Binding affinity to human L-FABP
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.35, ALogP 3.77, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O
InChIKey: RFVNVMRJCPZWRZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.57, ALogP 2.17, HBA 9, HBD 3, PSA 139.54, QED 0.44
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(Cl)c1
InChIKey: NJNMHHZGWZFCAU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.92, ALogP 3.42, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(C(F)(F)F)c1
InChIKey: VROUQBSKEHRAIR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.47, ALogP 3.79, HBA 7, HBD 3, PSA 105.4, QED 0.48
Compound (SMILES): COc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1
InChIKey: OUMQWYRHLOZRNL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.5, ALogP 2.78, HBA 8, HBD 3, PSA 114.63, QED 0.5
Compound (SMILES): Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1C
InChIKey: OASYXJZGABKMRD-NNLJWKLDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 364.53, ALogP 4.5, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO
InChIKey: NJSVKCVXSOFHRQ-IYSOMAHNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 380.53, ALogP 3.47, HBA 4, HBD 2, PSA 56.59, QED 0.8
Compound (SMILES): Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
InChIKey: BIPYJOQSCUNINC-KDXIVRHGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 366.51, ALogP 3.23, HBA 4, HBD 2, PSA 56.59, QED 0.82
Compound (SMILES): Cc1cc(F)ccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
InChIKey: RWXTYWYNQMAVCA-YPVJZLTNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 384.5, ALogP 3.37, HBA 4, HBD 2, PSA 56.59, QED 0.8
Compound (SMILES): O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)CCc2cccnc21
InChIKey: ADMTUTZDAMUJSX-PZQWHJIPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 404.91, ALogP 3.71, HBA 4, HBD 2, PSA 56.59, QED 0.77
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=C(Cl)C(=O)C12CCCCC2
InChIKey: FQJKZZROWKIEKJ-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.01, ALogP 5.05, HBA 7, HBD 2, PSA 110, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: WQKGOLGYPXZSSX-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 572.46, ALogP 5.21, HBA 7, HBD 2, PSA 110, QED 0.31
Compound (SMILES): CC(C)SC1=C(N[C@@H](Cc2ccc(-n3c(-c4cccnc4)nc4cccnc43)cc2)C(=O)O)C2(CCCCC2)C1=O
InChIKey: UOQRUCISSASGLE-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.72, ALogP 5.95, HBA 8, HBD 2, PSA 110, QED 0.26
Compound (SMILES): CSC1=C(N[C@@H](Cc2ccc(-n3c(-c4cccnc4)nc4cccnc43)cc2)C(=O)O)C2(CCCCC2)C1=O
InChIKey: VVZGYMGXVWZKDS-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.66, ALogP 5.18, HBA 8, HBD 2, PSA 110, QED 0.32
Compound (SMILES): CCc1c(C(=O)N[C@H](CO)c2ccc(-c3ccccc3)cc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)O)CCCC2
InChIKey: JYFVDIKKTIPUJT-RGSZASNESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 548.68, ALogP 4.04, HBA 6, HBD 5, PSA 132.02, QED 0.22
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: CZBPKFICAYVHHM-JWQCQUIFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 574.65, ALogP 6.02, HBA 6, HBD 5, PSA 132.02, QED 0.13
Compound (SMILES): CCc1c(C(=O)Nc2ccccc2)c(C(C)C)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: SZXFALVZBQSUDK-DHIUTWEWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 510.61, ALogP 5.21, HBA 5, HBD 4, PSA 111.79, QED 0.27
Compound (SMILES): Cn1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JUORHLUKTSAMGI-DNQXCXABSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 609.68, ALogP 3.92, HBA 7, HBD 5, PSA 171.95, QED 0.16
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)[nH]c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
InChIKey: YDAONUTYYLJUSK-WOJBJXKFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 454.5, ALogP 3.9, HBA 4, HBD 5, PSA 122.65, QED 0.32
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C)cc1
InChIKey: XZALSZSWTBSRFN-KAYWLYCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 619.67, ALogP 5.11, HBA 6, HBD 4, PSA 132.1, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cccc(C#Cc2ccc(=O)n(O)c2)c1
InChIKey: ZWKAXHJWJXBROD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of lipoxygenase-5 in human ED273b-BT cells assessed as amount of cysteinyl leukotriene secreted after 24 hrs by immunoassay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.3, ALogP 0.13, HBA 5, HBD 2, PSA 102.39, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(O)c2)cc1
InChIKey: RQRWHGXVBONCGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of lipoxygenase-5 in human ED273b-BT cells assessed as amount of cysteinyl leukotriene secreted after 24 hrs by immunoassay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 290.3, ALogP 0.13, HBA 5, HBD 2, PSA 102.39, QED 0.58
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(CC)cc2c1=O
InChIKey: RXMRVZANJZUNED-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 257.33, ALogP 3.46, HBA 2, HBD 1, PSA 49.93, QED 0.83
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCNCC2)cc1
InChIKey: MNEIHVZSHOPLCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 448.61, ALogP 4.51, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: RZTVQLZODGPXAG-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 535.44, ALogP 5.02, HBA 6, HBD 2, PSA 97.11, QED 0.44
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3ccc(N4CCCCC4)nc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: IGQAJLNWDRBAAB-SANMLTNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 655.6, ALogP 6.2, HBA 8, HBD 2, PSA 113.24, QED 0.23
Compound (SMILES): CN(C)c1ccnc(-c2nc3cccnc3n2-c2ccc(C[C@H](NC3=C(Br)C(=O)C34CCCCC4)C(=O)O)cc2)c1
InChIKey: HVYQTZIUJILNAJ-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 615.53, ALogP 5.27, HBA 8, HBD 2, PSA 113.24, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3ccccc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: JRYRCJCRZSYGMZ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 571.48, ALogP 5.81, HBA 6, HBD 2, PSA 97.11, QED 0.29
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C(F)(F)F)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: AGLXNRRKSIENTD-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 563.37, ALogP 5.16, HBA 6, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): CN(C)c1ccc(-c2nc3cccnc3n2-c2ccc(C[C@H](NC3=C(Br)C(=O)C34CCCCC4)C(=O)O)cc2)cn1
InChIKey: PORQBGUSJHJLPQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 615.53, ALogP 5.27, HBA 8, HBD 2, PSA 113.24, QED 0.28
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)C(=O)N1CC[C@H](F)C1
InChIKey: HCWQQSWFRBRXFB-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 275.35, ALogP -0.19, HBA 4, HBD 1, PSA 66.64, QED 0.77
Compound (SMILES): CSCCc1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: ONVNHFRCIGUQMP-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 569.53, ALogP 5.05, HBA 7, HBD 2, PSA 97.11, QED 0.37
Compound (SMILES): N#CCc1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: GZKJUWNVJUCJGE-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.41, ALogP 4.21, HBA 7, HBD 2, PSA 120.9, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3COCCN3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: RWWRKXWQTNULEA-BGERDNNASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.48, ALogP 3.81, HBA 8, HBD 3, PSA 118.37, QED 0.39
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3ccc(Cl)nc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: WEBZMJPCAJJKTN-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 606.91, ALogP 5.86, HBA 7, HBD 2, PSA 110, QED 0.25
Compound (SMILES): CC(C)(C)c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: XWFOQFNTOYPKSS-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.49, ALogP 5.44, HBA 6, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1Nc1ccccc1
InChIKey: JHNMCXQHWMGKHQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.36, ALogP 3.37, HBA 6, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCCC1
InChIKey: LGIKZSWYCCARKJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 302.38, ALogP 2.98, HBA 6, HBD 1, PSA 69.04, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1N1CCCC1
InChIKey: QGABASIWTCMUEO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.35, ALogP 2.23, HBA 6, HBD 0, PSA 60.25, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCCCC1
InChIKey: DDAUUBIDZKMIDP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 316.41, ALogP 3.37, HBA 6, HBD 1, PSA 69.04, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCOCC1
InChIKey: YRTXLWSNMNSSQR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.38, ALogP 2.22, HBA 7, HBD 1, PSA 78.27, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NS(=O)(=O)c1ccccc1
InChIKey: HDCKODMRMWYHKK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 374.42, ALogP 2.43, HBA 7, HBD 1, PSA 103.18, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc2[nH]ncc2c1NC1CCOCC1
InChIKey: DITCRWGSTHYDMU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.32, ALogP 1.73, HBA 6, HBD 2, PSA 89.13, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2C)c1NC1CCOCC1
InChIKey: YXUKZLNALVBOIT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.35, ALogP 1.74, HBA 7, HBD 1, PSA 78.27, QED 0.87
Compound (SMILES): CCCn1ncc2c(NC3CCOCC3)c(C(=O)OCC)cnc21
InChIKey: CIBNFYLSLPKBCG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.4, ALogP 2.61, HBA 7, HBD 1, PSA 78.27, QED 0.82
Compound (SMILES): CCn1ncc2c(NC3CCOCC3)c(C(=O)NCc3ccccc3)cnc21
InChIKey: QZGJNFBMYYEFGM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 379.46, ALogP 2.97, HBA 6, HBD 2, PSA 81.07, QED 0.69
Compound (SMILES): CCn1ncc2c(NC3CCOCC3)c(C(=O)N(C)Cc3ccccc3)cnc21
InChIKey: LXMPLULACZGKHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.49, ALogP 3.31, HBA 6, HBD 1, PSA 72.28, QED 0.7
Compound (SMILES): CCn1ncc2c(NC3CCOCC3)c(C(=O)Nc3ccc(F)cc3)cnc21
InChIKey: BSOANZJESJRKQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 383.43, ALogP 3.43, HBA 6, HBD 2, PSA 81.07, QED 0.71
Compound (SMILES): CCn1ncc2c(NC3CCOCC3)c(C(N)=O)cnc21
InChIKey: WCQGWCAMAORVOO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.34, ALogP 1.14, HBA 6, HBD 2, PSA 95.06, QED 0.88
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: YTFRDKYCZHOSMM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.4, ALogP 3.23, HBA 4, HBD 2, PSA 72.58, QED 0.73
Compound (SMILES): FC1(F)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C1
InChIKey: PXLDHSKDCUXBTE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 629.72, ALogP 6.76, HBA 8, HBD 1, PSA 99.61, QED 0.21
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCCCC4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: RYUMJRVPFLUECC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 607.77, ALogP 6.91, HBA 8, HBD 1, PSA 99.61, QED 0.21
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCOCC4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: JAMBSYYIFVKXOS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 609.74, ALogP 5.76, HBA 9, HBD 1, PSA 108.84, QED 0.24
Compound (SMILES): OC1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: DVAZWOXQVNJJPK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 623.77, ALogP 5.88, HBA 9, HBD 2, PSA 119.84, QED 0.22
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C[C@H](C)O1
InChIKey: ZOAZOJRIZYTSSL-WMPKNSHKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 637.79, ALogP 6.53, HBA 9, HBD 1, PSA 108.84, QED 0.21
Compound (SMILES): O=S1(=O)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: BUBLIDZZMNUPQQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 657.8, ALogP 5.15, HBA 10, HBD 1, PSA 133.75, QED 0.25
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C[C@H](C)N1
InChIKey: HUZZCXSPSDWSTD-WMPKNSHKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 636.81, ALogP 6.11, HBA 9, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: WAEIYUXLBCHFAM-RUZDIDTESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 622.78, ALogP 5.72, HBA 9, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): C[C@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: WAEIYUXLBCHFAM-VWLOTQADSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 622.78, ALogP 5.72, HBA 9, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: JXLMTKNUQUEKTP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 622.78, ALogP 5.67, HBA 9, HBD 1, PSA 102.85, QED 0.24
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: OIQCCSDAEMDIQV-IZZNHLLZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 636.81, ALogP 6.11, HBA 9, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): CN(C)CCNc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: DXXDEHCBUVTKSQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 610.77, ALogP 5.89, HBA 9, HBD 2, PSA 111.64, QED 0.2
Compound (SMILES): O[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: GEUJZAFEKBKRHA-WJOKGBTCSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 624.75, ALogP 4.65, HBA 10, HBD 3, PSA 131.87, QED 0.23
Compound (SMILES): CN(C)C1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: VGPHGBKROHTXGE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 650.83, ALogP 6.45, HBA 9, HBD 1, PSA 102.85, QED 0.2
Compound (SMILES): c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: YSEFCBBQCYGIKD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 590.7, ALogP 6.1, HBA 9, HBD 1, PSA 114.19, QED 0.24
Compound (SMILES): CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: YFWVAYGDSFKIJW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 650.79, ALogP 5.59, HBA 9, HBD 1, PSA 119.92, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: CZZAPGYQDMJOEO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 686.85, ALogP 5, HBA 10, HBD 1, PSA 136.99, QED 0.23
Compound (SMILES): CN(C)C(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: FKIRVEJKZMAERK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 679.83, ALogP 5.72, HBA 9, HBD 1, PSA 123.16, QED 0.23
Compound (SMILES): CN(C)CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: IPKCBFKZZCKGDL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 693.86, ALogP 5.13, HBA 10, HBD 1, PSA 123.16, QED 0.22
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCn5cnnc5C4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: CLGHRVKBVKFOQI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 646.76, ALogP 5.53, HBA 11, HBD 1, PSA 130.32, QED 0.24
Compound (SMILES): OCCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: RKJKVLYWYOKZCG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 652.81, ALogP 5.03, HBA 10, HBD 2, PSA 123.08, QED 0.22
Compound (SMILES): CN1CC(N2CCN(c3ncc4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nnc(-c8ccccn8)[nH]7)CC6)cc5)nc4n3)CC2)C1
InChIKey: QIMZVHOQNSASMQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 677.86, ALogP 5.35, HBA 10, HBD 1, PSA 106.09, QED 0.23
Compound (SMILES): CN1CCN(c2nccc3nc(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)c(-c4ccccc4)cc23)CC1
InChIKey: VFTXTBSPGBSZBO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 621.79, ALogP 6.28, HBA 8, HBD 1, PSA 89.96, QED 0.22
Compound (SMILES): CN1CCN(c2nccc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc23)CC1
InChIKey: PZFNMEWHFCZOJU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 621.79, ALogP 6.28, HBA 8, HBD 1, PSA 89.96, QED 0.22
Compound (SMILES): CN1CCN(c2cc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3cn2)CC1
InChIKey: HGJRXEBEESPYHD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 621.79, ALogP 6.28, HBA 8, HBD 1, PSA 89.96, QED 0.22
Compound (SMILES): O=C1C=C(c2ccccc2)CCC1
InChIKey: DIELDZAPFMXAHA-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 172.23, ALogP 2.82, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): O=C1C=C(c2cccnc2)CCC1
InChIKey: ONIOZXVZKCKBPJ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.21, ALogP 2.22, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): O=C1C=C(c2cccc3c2oc2ccccc23)CCC1
InChIKey: SLEJCVPSXWRGSA-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.31, ALogP 4.72, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): O=C1C=C(c2ccc3c(c2)OCO3)CCC1
InChIKey: MXLZCNRUWFQQCV-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 216.24, ALogP 2.55, HBA 3, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): O=C1C=C(c2cccc(O)c2)CCC1
InChIKey: GDLILFYGISDSBR-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.23, ALogP 2.53, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC1(C)CC(=O)C=C(c2ccc3[nH]ccc3c2)C1
InChIKey: RDXMMFIPOYJDQM-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.32, ALogP 3.94, HBA 1, HBD 1, PSA 32.86, QED 0.8
Compound (SMILES): COc1cccc(C2=C(C)C(=O)CC2)n1
InChIKey: OFDOOXWPOZMVFV-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced edema in RAW264.7 mouse macrophages by cAMP-specific ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 203.24, ALogP 2.23, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(O)c1
InChIKey: FFCAGYVPNAXNJR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 activation in FW4 reporter cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.47, ALogP 2.47, HBA 8, HBD 4, PSA 125.63, QED 0.46
Compound (SMILES): Cc1ccccc1[C@H]1CCN(C[C@@H]2Cc3cccnc3[C@@H](O)C2)C[C@@H]1O
InChIKey: UECVBKMBWUTOOU-DBOLQNLKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 352.48, ALogP 2.84, HBA 4, HBD 2, PSA 56.59, QED 0.89
Compound (SMILES): CC(C)(C)CCN1CCC(F)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: NAAFOHYRVLGVRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG by voltage-clamp electrophysiology assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 389.34, ALogP 4.96, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CC1(C)CC(CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1
InChIKey: DKNDOKIVCXTFHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG by voltage-clamp electrophysiology assay
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 431.38, ALogP 4.73, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC1(C)C[C@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1
InChIKey: DKNDOKIVCXTFHJ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG by voltage-clamp electrophysiology assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.38, ALogP 4.73, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC1(C)C[C@@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1
InChIKey: DKNDOKIVCXTFHJ-HNNXBMFYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of T-type calcium channel alpha1I by FLIPR
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 431.38, ALogP 4.73, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(C)c1c(C(=O)N[C@H](CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: YBLASZBVZVCRFU-DNVJHFABSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 527.59, ALogP 3.25, HBA 7, HBD 5, PSA 144.91, QED 0.23
Compound (SMILES): CC(C)c1c(C(=O)N(C)[C@@H](C)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: MWFPRNDXYVUNHJ-WUMKDDEVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 525.62, ALogP 4.62, HBA 6, HBD 3, PSA 115.89, QED 0.32
Compound (SMILES): CC(C)c1c(C(=O)NCc2cccc(-c3ccccc3F)c2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: JGYFNJJVXLVBOL-CLJLJLNGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 591.66, ALogP 5.53, HBA 6, HBD 4, PSA 124.68, QED 0.16
Compound (SMILES): CC(C)n1c(C(=O)NCc2cccc(F)c2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XDMRQTPIYFPGQV-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 515.56, ALogP 3.86, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): Cc1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: QGBXCDHCSWUMCT-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 509.4, ALogP 4.45, HBA 6, HBD 2, PSA 97.11, QED 0.51
Compound (SMILES): Cc1cnc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C)cn1
InChIKey: LWFUSQSHJOWWMA-JWQCQUIFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 560.63, ALogP 4.05, HBA 7, HBD 4, PSA 137.57, QED 0.21
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C)cc1
InChIKey: ZMKGBNKYCWNOHT-CLJLJLNGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 588.63, ALogP 5.06, HBA 7, HBD 4, PSA 138.09, QED 0.17
Compound (SMILES): Cn1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1
InChIKey: FCFBTCOXDIMJOM-JWQCQUIFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Binding affinity to HMG-CoA reductase by isothermal calorimetry
Measurement: Kd = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 548.59, ALogP 5.41, HBA 5, HBD 4, PSA 111.79, QED 0.2
Compound (SMILES): CCc1ccc2[nH]cc(C(=O)CC3CCCC3)c(=O)c2c1
InChIKey: XRRMKGIMNWBQJX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 283.37, ALogP 3.85, HBA 2, HBD 1, PSA 49.93, QED 0.87
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CCC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: FVAIVLVJBJHRGN-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.47, ALogP 5.41, HBA 6, HBD 2, PSA 97.11, QED 0.41
Compound (SMILES): CC(C)Cc1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: SLEPRLLRUJDHNF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.49, ALogP 5.34, HBA 6, HBD 2, PSA 97.11, QED 0.39
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CCCC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: PQAJPRNIUFHIOE-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 563.5, ALogP 5.8, HBA 6, HBD 2, PSA 97.11, QED 0.38
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CCNCC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: MYVWWHHYGXPOOR-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 578.51, ALogP 4.61, HBA 7, HBD 3, PSA 109.14, QED 0.38
Compound (SMILES): CC(C)c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: BTGVFQXCQFVKOT-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537.46, ALogP 5.27, HBA 6, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): CNc1ccc(-c2nc3cccnc3n2-c2ccc(C[C@H](NC3=C(Br)C(=O)C34CCCCC4)C(=O)O)cc2)cn1
InChIKey: VEWPLVJCTPFFPB-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 601.51, ALogP 5.25, HBA 8, HBD 3, PSA 122.03, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3ccc(C(F)(F)F)nc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: ZNPQPNSOQCGUTL-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 640.46, ALogP 6.23, HBA 7, HBD 2, PSA 110, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(CC3CC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: VSPGOHCWYWVAIX-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 549.47, ALogP 5.1, HBA 6, HBD 2, PSA 97.11, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3(C(F)(F)F)CC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: JHBJKRQQEIQKHE-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 603.44, ALogP 5.74, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CCCCN3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: MONYNIRDTFXWKB-IAXKEJLGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.51, ALogP 4.96, HBA 7, HBD 3, PSA 109.14, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CCCNC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: ZRZRMFPBYJFMQN-BPARTEKVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 578.51, ALogP 4.61, HBA 7, HBD 3, PSA 109.14, QED 0.38
Compound (SMILES): CCC(CC)CNC(=O)c1cnc2c(cnn2CC)c1NC1CCOCC1
InChIKey: YJCYQAANLQCHJC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.5, ALogP 3.21, HBA 6, HBD 2, PSA 81.07, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NCC(C)C
InChIKey: DBIAHENBAPKNLQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.37, ALogP 2.7, HBA 6, HBD 1, PSA 69.04, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1Nc1ccc(OC)cc1
InChIKey: SRGVQMZQMZJNRO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 3.38, HBA 7, HBD 1, PSA 78.27, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NCc1ccc(F)cc1
InChIKey: MLRJDBYOJQSZGX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 342.37, ALogP 3.38, HBA 6, HBD 1, PSA 69.04, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1N(C)C1CCOCC1
InChIKey: JXEBIPKDQUARND-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.4, ALogP 2.24, HBA 7, HBD 0, PSA 69.48, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NC(=O)c1ccccc1
InChIKey: FPAVWNWFHGVONL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.37, ALogP 2.88, HBA 6, HBD 1, PSA 86.11, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2C(C)C)c1NC1CCOCC1
InChIKey: MWPUGUZGMRXCCB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.4, ALogP 2.78, HBA 7, HBD 1, PSA 78.27, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2Cc2ccccc2)c1NC1CCOCC1
InChIKey: YRHIXSWQIKKNAJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.45, ALogP 3.25, HBA 7, HBD 1, PSA 78.27, QED 0.66
Compound (SMILES): CCOC(=O)CCn1ncc2c(NC3CCOCC3)c(C(=O)OCC)cnc21
InChIKey: UQMFFGIPCYDMMM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.44, ALogP 2.15, HBA 9, HBD 1, PSA 104.57, QED 0.68