lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: ZYZAKOQQAICCJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Blockade of hERG expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 590.64, ALogP 3, HBA 11, HBD 2, PSA 186.87, QED 0.17
Compound (SMILES): COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1
InChIKey: NSCOESWQZQHSDZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.46, ALogP 4.18, HBA 5, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): CC1(C)C2=C3CC4C5=[N+](CCC4OC3CCN2c2ccc(CC(=O)NCCCCCCN(CCOc3ccc(NS(C)(=O)=O)cc3)CCc3ccc(NS(C)(=O)=O)cc3)cc21)c1ccc(S(=O)(=O)[O-])cc1C5(C)C
InChIKey: SWUAVFBRZILEQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Blockade of hERG expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1071.4
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1ccccc1
InChIKey: IEKFJQOIRAQOSI-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.43, ALogP 3.19, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1
InChIKey: NWMPVMMGSHXANZ-RWFYVVHNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.52, ALogP 4.52, HBA 4, HBD 3, PSA 93.03, QED 0.37
Compound (SMILES): CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12
InChIKey: MJJOMTPSVQORHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium DHFR
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 345.43, ALogP 2.85, HBA 7, HBD 3, PSA 112.07, QED 0.65
Compound (SMILES): CCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: RXOBRUQVLQRTDA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofactor
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 285.38, ALogP 2.84, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): Cc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: HYATWDPIRHVVDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofactor by spectrophotometric assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: SZYFHRXJYNBDKS-VWLOTQADSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 502.62, ALogP 4.65, HBA 5, HBD 5, PSA 133.55, QED 0.13
Compound (SMILES): O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NO
InChIKey: IWVHUWLHOSWBHO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 323.44, ALogP 2.32, HBA 3, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): CN(C)c1ccc(CNC(=O)NCCC(=O)NO)cc1
InChIKey: FJIZCQBWUCHHAR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 280.33, ALogP 0.45, HBA 4, HBD 4, PSA 93.7, QED 0.45
Compound (SMILES): CN(C)c1ccc(NC(=O)NCCCCCCC(=O)NO)cc1
InChIKey: ZYOHRYKXMFPCNU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.41, ALogP 2.33, HBA 4, HBD 4, PSA 93.7, QED 0.32
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: ACGVFMBQNSCSQI-SANMLTNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 541.65, ALogP 5.13, HBA 5, HBD 6, PSA 149.34, QED 0.08
Compound (SMILES): CN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
InChIKey: FIZKTFMGWNHPMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 537.9, ALogP 5.96, HBA 5, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: BKQJCMOVBFAIQR-VWLOTQADSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 518.61, ALogP 4.35, HBA 6, HBD 6, PSA 153.78, QED 0.11
Compound (SMILES): CN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)c2Cl)CC1
InChIKey: FSCCPJPJIPZLON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 538.89, ALogP 5.36, HBA 6, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): O=C(CCCCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NO
InChIKey: LJFNWCGSOPRFNA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 392.44, ALogP 3.5, HBA 7, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1scc(CN2CCN(C)CC2)c1Cl
InChIKey: CFYDJHKIUFGPDT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 567.93, ALogP 5.97, HBA 6, HBD 2, PSA 73.91, QED 0.37
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN(C)CC2)c1Cl
InChIKey: DBENURRVXMYTJS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 568.91, ALogP 5.36, HBA 7, HBD 2, PSA 86.8, QED 0.4
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN)c1Cl
InChIKey: ZQELKYLGCFHINW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.78, ALogP 5.08, HBA 6, HBD 3, PSA 106.34, QED 0.45
Compound (SMILES): CNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: CYFNXPSIQONWKY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 499.81, ALogP 5.34, HBA 6, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): CCNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: WHDKIKHSLJFJEZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 513.83, ALogP 5.73, HBA 6, HBD 3, PSA 92.35, QED 0.36
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CNC(C)C)c1Cl
InChIKey: QOQVKFCBGUXLRM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 527.86, ALogP 6.11, HBA 6, HBD 3, PSA 92.35, QED 0.33
Compound (SMILES): CCN(C)Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: ZORVPYUEFANYON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 527.86, ALogP 6.07, HBA 6, HBD 2, PSA 83.56, QED 0.37
Compound (SMILES): CCN(CC)Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: LIHSLAWJIRIYRU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 541.89, ALogP 6.46, HBA 6, HBD 2, PSA 83.56, QED 0.32
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCOCC2)c1Cl
InChIKey: ZAEDZKGOISXFST-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 555.87, ALogP 5.45, HBA 7, HBD 2, PSA 92.79, QED 0.4
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCCC2)c1Cl
InChIKey: DGAZPLXRUCDHFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 539.87, ALogP 6.21, HBA 6, HBD 2, PSA 83.56, QED 0.37
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCC(O)CC2)c1Cl
InChIKey: SEEPETPHVJFUOK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 569.9, ALogP 5.57, HBA 7, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCO)c1Cl
InChIKey: WRWKTYIUPHVUDP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 543.86, ALogP 5.04, HBA 7, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCO)c1Cl
InChIKey: JEQVXUZFFUSIEJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 557.89, ALogP 5.43, HBA 7, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CC(C)O)c1Cl
InChIKey: LAIGHZMYXBMUOH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 557.89, ALogP 5.43, HBA 7, HBD 3, PSA 103.79, QED 0.32
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CC(C)(C)O)c1Cl
InChIKey: FDWVHQKXWFKPKP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 571.91, ALogP 5.82, HBA 7, HBD 3, PSA 103.79, QED 0.3
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CC(O)CO)c1Cl
InChIKey: UNCBIXCMUDNMIA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 573.89, ALogP 4.4, HBA 8, HBD 4, PSA 124.02, QED 0.28
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCN(C)C)c1Cl
InChIKey: GDSMPWPQGWPJIP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 584.96, ALogP 6, HBA 7, HBD 2, PSA 86.8, QED 0.29
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCN2CCCC2)c1Cl
InChIKey: JNLUIKFYFVSZMB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 596.97, ALogP 6.14, HBA 7, HBD 2, PSA 86.8, QED 0.29
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)S(C)(=O)=O)c1Cl
InChIKey: LQMCYMIYCBGJPH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 577.9, ALogP 5.01, HBA 7, HBD 2, PSA 117.7, QED 0.39
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(N)=O)c1Cl
InChIKey: FYVUKKKQEZLHIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 542.83, ALogP 5.13, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(=O)NCCO)c1Cl
InChIKey: RTZIXXQWZLORDX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 586.89, ALogP 4.75, HBA 7, HBD 4, PSA 132.89, QED 0.29
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(=O)NCCN2CCCC2)c1Cl
InChIKey: NAGOBWIFPKZEKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 639.99, ALogP 5.85, HBA 7, HBD 3, PSA 115.9, QED 0.26
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(=O)NCCC(=O)O)c1Cl
InChIKey: FELBYTMOKIFCKJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 614.9, ALogP 5.23, HBA 7, HBD 4, PSA 149.96, QED 0.24
Compound (SMILES): CCN(Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl)C1=NCCO1
InChIKey: FJRVGBKCMMRPKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 582.9, ALogP 5.82, HBA 8, HBD 2, PSA 105.15, QED 0.35
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(CC(F)(F)F)C2=NCCO2)c1Cl
InChIKey: FZIOLFZTRAMFBA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 636.87, ALogP 6.37, HBA 8, HBD 2, PSA 105.15, QED 0.3
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C2=NCCO2)C(C)(C)C)c1Cl
InChIKey: HCLMXXFGPOTPOI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 610.95, ALogP 6.6, HBA 8, HBD 2, PSA 105.15, QED 0.31
Compound (SMILES): COCCN(Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl)C1=NCCO1
InChIKey: TVQSBEQUZFIHLK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.92, ALogP 5.45, HBA 9, HBD 2, PSA 114.38, QED 0.31
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCC(C)O2)c1Cl
InChIKey: FYCOIHUIEIWMMT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 582.9, ALogP 5.82, HBA 8, HBD 2, PSA 105.15, QED 0.36
Compound (SMILES): CCN(Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl)C1=NC(C)CO1
InChIKey: HJYDFNHBDGEPFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 596.92, ALogP 6.21, HBA 8, HBD 2, PSA 105.15, QED 0.32
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCCO2)c1Cl
InChIKey: PQEQQMLZYPTIEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 582.9, ALogP 5.82, HBA 8, HBD 2, PSA 105.15, QED 0.36
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NC(=O)CO2)c1Cl
InChIKey: LNQJTMLSOGSJSG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 582.85, ALogP 4.96, HBA 8, HBD 2, PSA 122.22, QED 0.4
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCS2)c1Cl
InChIKey: KYTPBHITFYEVPE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 584.94, ALogP 6.15, HBA 8, HBD 2, PSA 95.92, QED 0.35
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)c2ncco2)c1Cl
InChIKey: YVPSRJBNOKCMAX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 566.85, ALogP 6.24, HBA 8, HBD 2, PSA 109.59, QED 0.26
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCOC2=N)c1Cl
InChIKey: BZYDTWAKORLHJZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 554.84, ALogP 5.38, HBA 7, HBD 3, PSA 116.64, QED 0.36
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCSC2=N)c1Cl
InChIKey: IAADFSFBXKPDGE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 570.91, ALogP 6.1, HBA 7, HBD 3, PSA 107.41, QED 0.32
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCNC2=N)c1Cl
InChIKey: SGEWALGTCFYMKS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 553.86, ALogP 4.96, HBA 6, HBD 4, PSA 119.44, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DNTSIBUQMRRYIU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.68, ALogP 3.5, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(O)cc2)c1
InChIKey: SAKAFVKKYGXYEN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1O)c1ccccc1O
InChIKey: UGFGDRANRAQQKT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 229.24, ALogP 2.35, HBA 3, HBD 3, PSA 69.56, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(O)cc1
InChIKey: WSRJZGPYPSPGLJ-IZZDOVSWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5403.64 nM (pChEMBL 5.269999980926514)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCC(=O)NCCO)c1
InChIKey: WQBVLJVAODRZPH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.51, ALogP 3.95, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCC(=O)NC2CC2)c1
InChIKey: JWOAXJJQZFGGQH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.53, ALogP 5.12, HBA 3, HBD 2, PSA 58.56, QED 0.45
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: QLYZKDZSXPJFFF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.63, ALogP 6.54, HBA 3, HBD 2, PSA 58.56, QED 0.27
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)c1
InChIKey: BBTJHAUUGXYTQE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.69, ALogP 7.05, HBA 5, HBD 3, PSA 88.02, QED 0.18
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCC(=O)NCCO)c1
InChIKey: QUDVCWZKXYUWQP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.62, ALogP 5.51, HBA 4, HBD 3, PSA 78.79, QED 0.26
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: ULCUJOWOGQUZOC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.63, ALogP 6.68, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCCCCc1c(O)cccc1OCCCCCCCC(=O)NCCO
InChIKey: VYKBDKZHAWIIJI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.54, ALogP 4.34, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): CCCCCCc1c(O)cccc1OCCCCCCCC(=O)NC1CC1
InChIKey: XBSFIYBSGSTUOR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.55, ALogP 5.51, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): CCCCCCc1c(O)cccc1OCCCCCCCCCCC(=O)NCC1CC1
InChIKey: RFZSGWJARWTLMM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.66, ALogP 6.93, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCCc1c(O)cccc1OCCCCCCCCCCC(=O)NCc1ccc(OC)c(O)c1
InChIKey: VBHCYRLOLOFGRF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 513.72, ALogP 7.44, HBA 5, HBD 3, PSA 88.02, QED 0.16
Compound (SMILES): CCCCCCc1c(O)cccc1OCCCCCCCCCCCC(=O)NCCO
InChIKey: XPJFBDPWHWLIOG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.65, ALogP 5.9, HBA 4, HBD 3, PSA 78.79, QED 0.22
Compound (SMILES): CCCCCCc1c(O)cccc1OCCCCCCCCCCCC(=O)NC1CC1
InChIKey: JHGUWCGGYDWNIQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.66, ALogP 7.07, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCC(=O)NCCO)cc1O
InChIKey: YGEXFPZQFOIBEU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.54, ALogP 4.34, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCC(=O)NC2CC2)cc1O
InChIKey: YCHMGAJMBZTAKA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.55, ALogP 5.51, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCC2CC2)cc1O
InChIKey: SXHBRLSHSAJBTD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.66, ALogP 6.93, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O
InChIKey: KHABPDQLPRMQRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.72, ALogP 7.44, HBA 5, HBD 3, PSA 88.02, QED 0.16
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCCC(=O)NCCO)cc1O
InChIKey: XKELDNSNSJFQKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.65, ALogP 5.9, HBA 4, HBD 3, PSA 78.79, QED 0.22
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCCC(=O)NC2CC2)cc1O
InChIKey: CJAROWKGLMPEIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.66, ALogP 7.07, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCc1ccc(OCCCCCCCCCCC(=O)NC2CC2)cc1O
InChIKey: ZUZXFSJBHTVPLR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as inhibition of [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.61, ALogP 6.29, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): c1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: TUIXVQYWFSEXHA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.24, ALogP 2.8, HBA 4, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): c1cc(-c2nnc(-c3ccncc3)o2)ccn1
InChIKey: FFGFSQOCKQVECP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.22, ALogP 2.19, HBA 5, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]
InChIKey: ATIFZYVEKOECGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro-151788 from rat recombinant GABA alpha-5-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CCOc1ccc2nnc3c(I)cnn3c2c1
InChIKey: AJHVCISLVJORHI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro-151788 from rat recombinant GABA alpha-5-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 340.12, ALogP 2.28, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCOc1ccc2n[n+]([O-])c3c(I)cnn3c2c1
InChIKey: WCCZXUPINLWQPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro-151788 from rat recombinant GABA alpha-5-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: WIBDJDYXWICGSX-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 539.99, ALogP 5.55, HBA 4, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Br)c1O
InChIKey: XVZSXNULHSIRCQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant type 2 3-alpha-HSD expressed in Escherichia coli JM109
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 293.12, ALogP 3.52, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O
InChIKey: SJJCQDRGABAVBB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.18, ALogP 2.24, HBA 2, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(O)c1cc(Cc2cc(C(=O)O)c(O)c(-c3ccccc3)c2)cc(-c2ccccc2)c1O
InChIKey: NPOVMAFHVDLXQA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.45, ALogP 5.42, HBA 4, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Cc2cc(-c3ccccc3)cc(C(=O)O)c2O)c1O
InChIKey: ZCZDHOVPHSWTLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.45, ALogP 5.42, HBA 4, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc2ccccc12
InChIKey: LSTAHPMLLDYWKN-ZHACJKMWSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.28, ALogP 3.96, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.22, ALogP 0.73, HBA 3, HBD 2, PSA 49.69, QED 0.72
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CCCCNS(=O)(=O)NCCCC
InChIKey: FLJVRWOWKXUFRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 208.33, ALogP 1.01, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): O=S(=O)(NC1CCCCC1)NC1CCCCC1
InChIKey: TWRLCLQBOADOST-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 260.4, ALogP 2.08, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=S(=O)(NC1CC1)NC1CC1
InChIKey: ZOQDOPYXZSNICA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 176.24, ALogP -0.26, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=S(=O)(NCc1ccccc1)NCc1ccccc1
InChIKey: PURCZXCDZQICPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 276.36, ALogP 1.81, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=S(=O)(N1CCOCC1)N1CCOCC1
InChIKey: SOBXUYMZUBUAOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 236.29, ALogP -1.1, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)NS(=O)(=O)NCc1ccccc1
InChIKey: LQYHTXUYYNNFPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.35, ALogP 1.55, HBA 4, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): CCCN(CCC)S(=O)(=O)NC(=O)OC(C)(C)C
InChIKey: LWDIHELSNDCLEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 280.39, ALogP 1.88, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CCCN(CCC)S(N)(=O)=O
InChIKey: BIKQUQHYRKDRDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 180.27, ALogP 0.31, HBA 2, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: LOMAEJPLJSUBML-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.59, ALogP 3.52, HBA 3, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: DUHBVFMCIJLUJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.58, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: QGFPXWPVMTWSAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: EC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 435.62, ALogP 3.53, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): N=C(N)NCCCCCCCN
InChIKey: YAOAMZOGXBMLFQ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 172.28, ALogP 0.38, HBA 2, HBD 4, PSA 87.92, QED 0.25
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of phosphodiesterase 2 (PDE2) from porcine platelets
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): CSc1ccc(C[C@H](C)N)cc1
InChIKey: OLEWMKVPSUCNLG-QMMMGPOBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 181.3, ALogP 2.3, HBA 2, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCSc1ccc(C[C@H](C)N)cc1
InChIKey: WOBAXWXQKSIHCH-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 195.33, ALogP 2.69, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCCSc1ccc(C[C@H](C)N)cc1
InChIKey: HIOIYGZUYPHUTC-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris
Measurement: Ki = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 209.36, ALogP 3.08, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCCCSc1ccc(C[C@H](C)N)cc1
InChIKey: RRHFSAVFMIWFCE-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 223.38, ALogP 3.47, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-DIFFPNOSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-GTNSWQLSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-PIGZYNQJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-APPDUMDISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-XIKOKIGWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-SGTLLEGYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-KZULUSFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-KPZWWZAWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): C[C@H](Cc1ccccc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-PXAZEXFGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@@H](Cc1ccccc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-SJCJKPOMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-SJKOYZFVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-YVEFUNNKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@H](Cc1ccc(N)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-DIFFPNOSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@@H](Cc1ccc(N)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-GTNSWQLSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-PIGZYNQJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-APPDUMDISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-SPLOXXLWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56