lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(C(F)(F)F)c4)c3)cc12
InChIKey: UMTWTCVTRDYHQQ-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 427.43, ALogP 4.3, HBA 5, HBD 2, PSA 89.71, QED 0.48
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(F)c4F)c3)cc12
InChIKey: YHOBLDNPLJTSDM-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.41, ALogP 3.56, HBA 5, HBD 2, PSA 89.71, QED 0.52
Compound (SMILES): CCc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: ZXZRTAHHFWSMGX-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 458.5, ALogP 1.88, HBA 8, HBD 6, PSA 197.31, QED 0.28
Compound (SMILES): CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: WZEGUAMBNIKMMX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.44, ALogP 3.99, HBA 5, HBD 3, PSA 93.61, QED 0.53
Compound (SMILES): CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: FWCRIJARCDMCDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 335.44, ALogP 3.99, HBA 5, HBD 3, PSA 93.61, QED 0.53
Compound (SMILES): CCc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2nc(N)nc(N)c12
InChIKey: UAOHAABNWKRYNZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 330.37, ALogP 2.74, HBA 7, HBD 3, PSA 136.75, QED 0.49
Compound (SMILES): CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: OBDTUXPOQMMIAC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.27, ALogP 3.6, HBA 5, HBD 3, PSA 93.61, QED 0.66
Compound (SMILES): CCc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12
InChIKey: CBQSCJLFWNYHBD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 319.82, ALogP 3.49, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): CCc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: ULSQDLMYDPKJRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 319.82, ALogP 3.49, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): CCc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(C)nc(N)c12
InChIKey: WIQFEYUNZMGQDJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.28, ALogP 4.87, HBA 4, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): CCc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: XKVVPTFQWNVHEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.27, ALogP 4.14, HBA 5, HBD 3, PSA 93.61, QED 0.66
Compound (SMILES): CCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: SRGKTOIHQXANLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 354.27, ALogP 4.14, HBA 5, HBD 3, PSA 93.61, QED 0.66
Compound (SMILES): CCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: NHSJLKXZIRAUEN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 315.4, ALogP 2.84, HBA 6, HBD 3, PSA 102.84, QED 0.68
Compound (SMILES): CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12
InChIKey: MJJOMTPSVQORHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.43, ALogP 2.85, HBA 7, HBD 3, PSA 112.07, QED 0.65
Compound (SMILES): CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12
InChIKey: UZEDXSRWQFXBPE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 315.4, ALogP 2.84, HBA 6, HBD 3, PSA 102.84, QED 0.68
Compound (SMILES): CCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: RXOBRUQVLQRTDA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 285.38, ALogP 2.84, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): CCc1c(Sc2cccc3cccnc23)[nH]c2nc(N)nc(N)c12
InChIKey: QNAXVTNLXFHEBW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.42, ALogP 3.38, HBA 6, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): CCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12
InChIKey: QVRZQICNUCWUNG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 3.45, 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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR using dihydrofolic acid substrate and NADPH cofactor by spectrophotometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 1 nM (pChEMBL 9)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
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(CN(C)C2=NCCC2)c1Cl
InChIKey: ZCZOICVKCWBHJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 566.9, ALogP 6.24, HBA 7, HBD 2, PSA 95.92, QED 0.35
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCOC2=N)c1Cl
InChIKey: BZYDTWAKORLHJZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki <= 0.01 nM (pChEMBL 11)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki <= 0.01 nM (pChEMBL 11)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a
Measurement: Ki <= 0.01 nM (pChEMBL 11)
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: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)c1ccccc1OC(C)=O
InChIKey: UHPWNFBIXMRFMH-VLGSPTGOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.33, ALogP 1.03, HBA 9, HBD 0, PSA 129.8, QED 0.12
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: SEIAPNZQAXURTQ-XDOYNYLZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 2.79, HBA 7, HBD 0, PSA 103.5, QED 0.14
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCN(C)/[N+]([O-])=N/OCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LYMCMAZLKXOIDD-IKPAITLHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.96, ALogP 3.65, HBA 10, HBD 0, PSA 134.73, QED 0.09
Compound (SMILES): CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(C(F)(F)F)cc3)CC1=O)C2
InChIKey: CHRVPWKDWJJZRT-SANMLTNESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCHR1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 487.61, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): CN(C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1
InChIKey: ZVDHRFPZLVWVJO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at MCHR1 by flash plate radioligand binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.48, ALogP 4.53, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CN(C)Cc1ccc(CCN(C)C(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1
InChIKey: CGMCHOFHOWXQSQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at MCHR1 by flash plate radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.5, ALogP 4.87, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O=C(CCc1ccc(CN2CCCCC2)cc1)Nc1ccc(-c2ccc(F)cc2)cc1
InChIKey: IGGFQXPWYQFABR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at MCHR1 by flash plate radioligand binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.54, ALogP 6.05, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): Fc1ccc(-c2ccc(CNCCc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: QPEKHNYRYDBGGP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at MCHR1 by flash plate radioligand binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.56, ALogP 5.81, HBA 2, HBD 1, PSA 15.27, QED 0.48
Compound (SMILES): O=C1CN(C(=O)Cc2ccc(F)cc2)CCN1CCc1ccc(CN2CCCCC2)cc1
InChIKey: RFOCUEPFSOBNJM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at MCHR1 by flash plate radioligand binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.56, ALogP 3.27, HBA 3, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCC(=O)NCCO)c1
InChIKey: WQBVLJVAODRZPH-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: Ki = 390 nM (pChEMBL 6.409999847412109)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.63, ALogP 6.54, HBA 3, HBD 2, PSA 58.56, QED 0.27
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCCc2ccc(O)c(O)c2)c1
InChIKey: UDDHDIVLBAHMBI-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: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 499.69, ALogP 6.78, HBA 5, HBD 4, PSA 99.02, QED 0.13
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)c1
InChIKey: BBTJHAUUGXYTQE-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: Ki = 1650 nM (pChEMBL 5.78000020980835)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.66, ALogP 6.93, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCCc1c(O)cccc1OCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: QAVHCEUJCDWXLO-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: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 513.72, ALogP 7.17, HBA 5, HBD 4, PSA 99.02, QED 0.11
Compound (SMILES): CCCCCCc1c(O)cccc1OCCCCCCCCCCC(=O)NCc1ccc(OC)c(O)c1
InChIKey: VBHCYRLOLOFGRF-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: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 431.66, ALogP 6.93, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCCc2ccc(O)c(O)c2)cc1O
InChIKey: QHJVXQPKZAGEEA-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 7.17, HBA 5, HBD 4, PSA 99.02, QED 0.11
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCc2ccc(OC)c(O)c2)cc1O
InChIKey: KHABPDQLPRMQRS-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 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 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 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: 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): CCCCCc1ccc(OCCCCCCCCCCC(=O)NC2CC2)cc1O
InChIKey: ZUZXFSJBHTVPLR-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: Ki = 13 nM (pChEMBL 7.889999866485596)
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 Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
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: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-3-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-3-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
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-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Displacement of [3H]Ro15-1788 from rat recombinant GABA alpha-3-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 356.12, ALogP 1.52, HBA 5, HBD 0, PSA 66.36, QED 0.4
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
InChIKey: FYELBWLBZNSANX-FKCQOYNMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHR1 expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 528.53, ALogP 6.72, HBA 4, HBD 1, PSA 72.26, QED 0.39
Compound (SMILES): COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIKey: HIRZLJKWWPKJHG-VXKWHMMOSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 535.57, ALogP 4.91, HBA 5, HBD 3, PSA 117.2, QED 0.36
Compound (SMILES): COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl
InChIKey: AZWIIFCIAADKFM-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 555.99, ALogP 5.25, HBA 5, HBD 3, PSA 117.2, QED 0.33
Compound (SMILES): COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Br
InChIKey: XFVTZTQCGZVSDX-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 600.44, ALogP 5.36, HBA 5, HBD 3, PSA 117.2, QED 0.3
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1OC
InChIKey: UIGJZBBMXXMIRM-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 551.57, ALogP 4.61, HBA 6, HBD 3, PSA 126.43, QED 0.34
Compound (SMILES): COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(F)(F)F
InChIKey: NLJJQBFMCWFYIW-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 589.54, ALogP 5.62, HBA 5, HBD 3, PSA 117.2, QED 0.28
Compound (SMILES): COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C(C)C
InChIKey: MSLKEFBOXBUEPF-GOTSBHOMSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.63, ALogP 5.72, HBA 5, HBD 3, PSA 117.2, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C
InChIKey: FHRCPGGLVYYPQM-GOTSBHOMSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 519.57, ALogP 5.21, HBA 4, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): Cc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl
InChIKey: GMINLGKKNUFSSX-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.99, ALogP 5.55, HBA 4, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): Cc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Br
InChIKey: QQBPXAXSFYBAFJ-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 584.44, ALogP 5.66, HBA 4, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): CCc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIKey: XWUZBYZNZYQJKF-ZEQRLZLVSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 533.6, ALogP 5.46, HBA 4, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C(C)C
InChIKey: LHLHKPCPTPRBAT-ZEQRLZLVSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.63, ALogP 6.02, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C(F)(F)F
InChIKey: GWZJIEHVGSRWQJ-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 573.54, ALogP 5.92, HBA 4, HBD 3, PSA 107.97, QED 0.29
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 539.99, ALogP 5.55, HBA 4, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: REDKKVINILPCFB-OALUTQOASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 560.41, ALogP 5.9, HBA 4, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br
InChIKey: IFGXOTDKEWTBFF-OALUTQOASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 604.86, ALogP 6.01, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Br
InChIKey: NVSWYFNJDUCDCI-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 584.44, ALogP 5.66, HBA 4, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Br
InChIKey: DJDNQYHILBKCSK-OALUTQOASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 604.86, ALogP 6.01, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1Br)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Br
InChIKey: QEPXZBPJIPFLAZ-OALUTQOASA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 expressed in CHOK1 cells in presence of 3% HSA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 649.31, ALogP 6.11, HBA 4, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Br)c1O
InChIKey: XVZSXNULHSIRCQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli JM109
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
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: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 catalytic domain
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 440.45, ALogP 5.42, HBA 4, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): O=c1cc(/C=C/c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: KCCRWJFXCONUFA-GQCTYLIASA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 3.08, HBA 5, HBD 3, PSA 90.9, QED 0.63