lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)CN(Cc2ccncc2)CC3)c1
InChIKey: CMQULUBHHJNGBL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.51, ALogP 3.29, HBA 7, HBD 0, PSA 69.36, QED 0.42
Compound (SMILES): COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)CN(CCc2c[nH]c4ccccc24)CC3)c1
InChIKey: SIJLLGCJSPPEJZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 542.59, ALogP 4.42, HBA 6, HBD 1, PSA 72.26, QED 0.33
Compound (SMILES): COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)CN(Cc2ccc(C)cc2)CC3)c1
InChIKey: MCITZAXHYIHCRB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.55, ALogP 4.2, HBA 6, HBD 0, PSA 56.47, QED 0.4
Compound (SMILES): COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)CN(Cc2ccccc2OC)CC3)c1
InChIKey: PEXHHDHUNIQRFK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 519.55, ALogP 3.9, HBA 7, HBD 0, PSA 65.7, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(N)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: IWJWKIXKIBPVSL-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 509.61, ALogP 3.9, HBA 7, HBD 2, PSA 96.85, QED 0.41
Compound (SMILES): COc1ccc(-n2nc(N(C)C(=O)OC(C)(C)C)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: WAGIMACQVHFHAK-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 623.75, ALogP 5.69, HBA 8, HBD 1, PSA 100.37, QED 0.28
Compound (SMILES): CNc1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)C2=O
InChIKey: CFMAGVSIRHKWHW-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 523.64, ALogP 4.36, HBA 7, HBD 2, PSA 82.86, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(N(C)C)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: JJEPTCSFQFAEHF-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 537.66, ALogP 4.38, HBA 7, HBD 1, PSA 74.07, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(-n3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: HDWBKYNEUKAHLE-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 562.63, ALogP 3.29, HBA 10, HBD 1, PSA 114.43, QED 0.32
Compound (SMILES): COc1ccc(-n2nc(-c3nnn[nH]3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: RCLCUBQVOBFWDF-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 562.63, ALogP 3.5, HBA 9, HBD 2, PSA 125.29, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(Cn3ccnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: WEKJJVKHRKQPFJ-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 575.67, ALogP 3.96, HBA 9, HBD 1, PSA 101.54, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(Cn3nccn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: JFZUXBACKAQZEY-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 575.67, ALogP 3.96, HBA 9, HBD 1, PSA 101.54, QED 0.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)CNC1=O
InChIKey: HSJYBAMFGRGVOF-OIFMFDPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in presence of DTT
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 486.62, ALogP -0.11, HBA 8, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O2
InChIKey: YNBQKVQQYSCIRN-KXCVLRSSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in presence of DTT
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 514.67, ALogP 0.53, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccccc1)C2
InChIKey: PMLQGDADHNUPJW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 545.63, ALogP 3.46, HBA 7, HBD 0, PSA 63.37, QED 0.31
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O
InChIKey: ZUKSPXZKBQODPU-BLYWNKSJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in presence of DTT
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 456.57, ALogP -0.56, HBA 7, HBD 5, PSA 142.7, QED 0.22
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIKey: DSOSPBZVBBLRHS-MGYDIJNBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in presence of DTT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 498.6, ALogP -0.21, HBA 8, HBD 4, PSA 159.77, QED 0.23
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCNC2
InChIKey: DEJXGNZNGZIZTD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 1.55, HBA 7, HBD 1, PSA 72.16, QED 0.56
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccncc1)C2
InChIKey: BFRSBFHMHSAISB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.62, ALogP 2.86, HBA 8, HBD 0, PSA 76.26, QED 0.3
Compound (SMILES): CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(CCc1c[nH]c3ccccc13)C2
InChIKey: VTBVXMWPFNAGBO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 598.7, ALogP 3.99, HBA 7, HBD 1, PSA 79.16, QED 0.25
Compound (SMILES): Cc1ccc(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)cc1
InChIKey: WHEDHWZAZRCOHY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 559.66, ALogP 3.77, HBA 7, HBD 0, PSA 63.37, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(Cn3cncn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: CDRVDOQSQDVYKT-HHHXNRCGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 575.67, ALogP 3.96, HBA 9, HBD 1, PSA 101.54, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(Cn3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: XSEZTBVLOUTJTF-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 576.66, ALogP 3.35, HBA 10, HBD 1, PSA 114.43, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(Cn3ncnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: UAIGJMNMKWFEGL-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 576.66, ALogP 3.35, HBA 10, HBD 1, PSA 114.43, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN)cc2)CC3)cc1
InChIKey: GNENBXDFTFJVCO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 467.53, ALogP 3.31, HBA 6, HBD 2, PSA 116.47, QED 0.45
Compound (SMILES): CNCc1ccccc1-c1ccc(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)cc1
InChIKey: WBJAPJNKSSQXAT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 481.56, ALogP 3.57, HBA 6, HBD 2, PSA 102.48, QED 0.42
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)cc1
InChIKey: WDTKVYDFBNLOOJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 495.58, ALogP 3.91, HBA 6, HBD 1, PSA 93.69, QED 0.42
Compound (SMILES): CCN(CC)Cc1ccccc1-c1ccc(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)cc1
InChIKey: VTHIZWRLBYQAKK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 523.64, ALogP 4.69, HBA 6, HBD 1, PSA 93.69, QED 0.34
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCCC4)cc2)CC3)cc1
InChIKey: AZWOHKZXJMIDFB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 521.62, ALogP 4.45, HBA 6, HBD 1, PSA 93.69, QED 0.39
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)CC4)cc2)CC3)cc1
InChIKey: WYYUKFPDEPUPIJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 551.65, ALogP 3.81, HBA 7, HBD 2, PSA 113.92, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN(CCO)CCO)cc2)CC3)cc1
InChIKey: OOPKOOPFWNIDJI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 555.64, ALogP 2.64, HBA 8, HBD 3, PSA 134.15, QED 0.26
Compound (SMILES): NNC(=O)Nc1n[nH]c(=S)s1
InChIKey: TWYZXRQRSYNTBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 191.24, ALogP 0.2, HBA 5, HBD 4, PSA 95.83, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccccc1)Nc1n[nH]c(=S)s1
InChIKey: LENKNOYOCGHKCP-IZZDOVSWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.35, ALogP 2.36, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)Nc1n[nH]c(=S)s1
InChIKey: KLJFSUKNUPWZKI-VZUCSPMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 295.35, ALogP 2.06, HBA 6, HBD 4, PSA 102.4, QED 0.4
Compound (SMILES): COc1cccc(/C=N/NC(=O)Nc2n[nH]c(=S)s2)c1
InChIKey: UYHORNAFBURWKB-WUXMJOGZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 309.38, ALogP 2.36, HBA 6, HBD 3, PSA 91.4, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: IWXYMJYWMSFUPE-WUXMJOGZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 26160 nM (pChEMBL 4.579999923706055)
Descriptors: MW 309.38, ALogP 2.36, HBA 6, HBD 3, PSA 91.4, QED 0.46
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2n[nH]c(=S)s2)ccc1O
InChIKey: QHSNHXYQPCGNTR-LFYBBSHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 51630 nM (pChEMBL 4.289999961853027)
Descriptors: MW 325.38, ALogP 2.07, HBA 7, HBD 4, PSA 111.63, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)Nc1n[nH]c(=S)s1
InChIKey: CGRVHZIOGDYGJY-LFYBBSHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 313.8, ALogP 3.01, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)Nc1n[nH]c(=S)s1
InChIKey: BSHHCSKFMMIYNE-LFYBBSHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 18740 nM (pChEMBL 4.730000019073486)
Descriptors: MW 313.8, ALogP 3.01, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)Nc1n[nH]c(=S)s1
InChIKey: ALOJVSOBMWFXCI-LFYBBSHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 71620 nM (pChEMBL 4.139999866485596)
Descriptors: MW 358.25, ALogP 3.12, HBA 5, HBD 3, PSA 82.17, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)Nc1n[nH]c(=S)s1
InChIKey: IFEPNUWGMXQWOG-LFYBBSHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 358.25, ALogP 3.12, HBA 5, HBD 3, PSA 82.17, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)Nc1n[nH]c(=S)s1
InChIKey: TUIIAWLZJYEVCV-LFYBBSHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 30770 nM (pChEMBL 4.510000228881836)
Descriptors: MW 297.34, ALogP 2.5, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])Nc1n[nH]c(=S)s1
InChIKey: KQYJIZZQXLAIES-VZUCSPMQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 324.35, ALogP 2.26, HBA 7, HBD 3, PSA 125.31, QED 0.34
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1n[nH]c(=S)s1
InChIKey: NOSDSQCIYODVMW-VZUCSPMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.35, ALogP 2.26, HBA 7, HBD 3, PSA 125.31, QED 0.34
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: WPLIQPBJRRXRKP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.37, ALogP 1.47, HBA 8, HBD 2, PSA 128.74, QED 0.78
Compound (SMILES): CN(C)c1ccccc1/C=N/NC(=O)Nc1n[nH]c(=S)s1
InChIKey: ARMNKAWKMRPICQ-NTUHNPAUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.42, ALogP 2.42, HBA 6, HBD 3, PSA 85.41, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccccc1
InChIKey: JHHREGZEXSFYNR-NTUHNPAUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 293.38, ALogP 2.75, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
InChIKey: SEERZIQQUAZTOL-ANMDKAQQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.56, ALogP 4.88, HBA 5, HBD 3, PSA 99.88, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc(C)cc1
InChIKey: XYKSMBYSKAGJKH-RIYZIHGNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 307.4, ALogP 3.05, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc(O)cc1
InChIKey: ATSBCPWZSVNLRN-AWNIVKPZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 309.38, ALogP 2.45, HBA 6, HBD 4, PSA 102.4, QED 0.4
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: CXBVPOUCAQNQBE-VGOFMYFVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 323.4, ALogP 2.75, HBA 6, HBD 3, PSA 91.4, QED 0.46
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccccc1.[Na+]
InChIKey: KPLDGCHOLKPSQL-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc(Cl)cc1
InChIKey: ZFQFPYLMIYXQLH-MKMNVTDBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 327.82, ALogP 3.4, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc(Br)cc1
InChIKey: VPIGZYKZWYUIHM-MKMNVTDBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 42250 nM (pChEMBL 4.369999885559082)
Descriptors: MW 372.27, ALogP 3.51, HBA 5, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: FFTSFRVNCFVUPV-AWNIVKPZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 338.37, ALogP 2.65, HBA 7, HBD 3, PSA 125.31, QED 0.34
Compound (SMILES): O=C(NN=C(c1ccccc1)c1ccccc1)Nc1n[nH]c(=S)s1
InChIKey: YCZBGUSXFSSHGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.45, ALogP 3.77, HBA 5, HBD 3, PSA 82.17, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccnc1)Nc1n[nH]c(=S)s1
InChIKey: UJIPSGBPLWMFPA-VZUCSPMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 280.34, ALogP 1.75, HBA 6, HBD 3, PSA 95.06, QED 0.45
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(N)=O.[Na+]
InChIKey: FZLLTCORMNRZCD-STYNFMPRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 483.54, ALogP 3.56, HBA 6, HBD 4, PSA 138.67, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccco1)Nc1n[nH]c(=S)s1
InChIKey: IABTUCFZAWJELB-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 73250 nM (pChEMBL 4.130000114440918)
Descriptors: MW 269.31, ALogP 1.95, HBA 6, HBD 3, PSA 95.31, QED 0.45
Compound (SMILES): CC(C)C/C=N/NC(=O)Nc1n[nH]c(=S)s1
InChIKey: PINOROQDJJEYIM-RUDMXATFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 259.36, ALogP 2.35, HBA 5, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): CCNC(=O)c1c(-c2ccccn2)c(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n1C(C)C.[Na+]
InChIKey: HUUOZIVMZLNIKG-MUCZFFFMSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 511.59, ALogP 4.21, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): CC(C)n1c(C#N)c(-c2ccccn2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LPOJPBVSGNZYBB-GZJHNZOKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 465.53, ALogP 4.33, HBA 6, HBD 3, PSA 119.37, QED 0.41
Compound (SMILES): O=C(N/N=C1\C(=O)Nc2ccccc21)Nc1n[nH]c(=S)s1
InChIKey: RNMWXHQLUATZEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.36, ALogP 1.68, HBA 6, HBD 4, PSA 111.27, QED 0.5
Compound (SMILES): O=C(N/N=C1\C(=O)Nc2ccc(Br)cc21)Nc1n[nH]c(=S)s1
InChIKey: QWOSHSULVITANU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.26, ALogP 2.44, HBA 6, HBD 4, PSA 111.27, QED 0.46
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(=O)NCc1ccccc1.[Na+]
InChIKey: YKRIOEYBURABBR-JUJAXGASSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 573.67, ALogP 5.39, HBA 6, HBD 4, PSA 124.68, QED 0.17
Compound (SMILES): O=C(N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21)Nc1n[nH]c(=S)s1
InChIKey: GGKRHRIXTQNXAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method
Measurement: Ki = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 365.36, ALogP 1.59, HBA 8, HBD 4, PSA 154.41, QED 0.37
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(=O)Nc1ccccc1.[Na+]
InChIKey: MLOHQRQVDALALZ-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 559.64, ALogP 5.71, HBA 6, HBD 4, PSA 124.68, QED 0.18
Compound (SMILES): CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(C(=O)[O-])cc1.[Na+].[Na+]
InChIKey: XIPHDTAKWYMQLN-TVLOEWINSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 540.59, ALogP 3.77, HBA 6, HBD 5, PSA 149.09, QED 0.22
Compound (SMILES): CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1cnc(C)cn1.[Na+]
InChIKey: DFJQGRRJKGJFLG-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 512.58, ALogP 3.17, HBA 7, HBD 4, PSA 137.57, QED 0.29
Compound (SMILES): CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(OC)cc1.[Na+]
InChIKey: XQEPWVMHZATDHR-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 526.61, ALogP 4.08, HBA 6, HBD 4, PSA 121.02, QED 0.27
Compound (SMILES): CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(N)=O.[Na+]
InChIKey: VUALJEOMSHVWHR-QNBGGDODSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.45, ALogP 2.24, HBA 5, HBD 4, PSA 125.78, QED 0.48
Compound (SMILES): CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccccc1.[Na+]
InChIKey: NVHGQEYDPZXONX-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 482.55, ALogP 4.39, HBA 5, HBD 4, PSA 111.79, QED 0.32
Compound (SMILES): CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(C(=O)OC)cc1.[Na+]
InChIKey: TWOHVCVHWYWPOQ-BNUOYOMZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 554.62, ALogP 3.86, HBA 7, HBD 4, PSA 138.09, QED 0.24
Compound (SMILES): Cc1nnc(SCC2=NOCC2)n1-c1ccccc1
InChIKey: BDKYRTDORDPHPL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 274.35, ALogP 2.44, HBA 6, HBD 0, PSA 52.3, QED 0.8
Compound (SMILES): O=C(CSc1cccc2cccnc12)N1CCOCC1
InChIKey: SCAAQGQKRJWAOX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1400000 nM (pChEMBL 2.8540000915527344)
Descriptors: MW 288.37, ALogP 2.19, HBA 4, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): Cc1ccc2cccc(SCC(=O)N3CCOCC3)c2n1
InChIKey: LNLGZDQNKQAKRB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.4, ALogP 2.49, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)N1CCOCC1
InChIKey: IOKBQCVIYBMSDO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1400000 nM (pChEMBL 2.8540000915527344)
Descriptors: MW 287.38, ALogP 2.79, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(CSc1ccccc1)N1CCOCC1
InChIKey: NAMFKTBQSCMITK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 237.32, ALogP 1.64, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1ccc(SCC(=O)N2CCOCC2)cc1
InChIKey: ZTALQRPWNSLNHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.35, ALogP 1.95, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N1CCOCC1
InChIKey: DCTFZTBAZMXMFI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 271.77, ALogP 2.29, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1SCC(=O)N1CCOCC1
InChIKey: BPCHMUBDRHYFIM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.33, ALogP 1.34, HBA 4, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1SCC(=O)N1CCOCC1
InChIKey: WSTJLLJJRDMARX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 453000 nM (pChEMBL 3.3399999141693115)
Descriptors: MW 349.33, ALogP 2.35, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CC1CN(C(=O)CSc2ccccc2)CC(C)O1
InChIKey: ODCICFYWBXVLHA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 726000 nM (pChEMBL 3.140000104904175)
Descriptors: MW 265.38, ALogP 2.41, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1ccc(SCC(=O)N2CC(C)OC(C)C2)cc1
InChIKey: LDLGJKBWGNYPLQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.41, ALogP 2.72, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N1CCOCC1
InChIKey: HLHVROUVDPXPNJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1029000 nM (pChEMBL 2.98799991607666)
Descriptors: MW 290.15, ALogP 2.23, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): O=C(COc1ccccc1)N1CCOCC1
InChIKey: LBEZQIFOXHJHDY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1029000 nM (pChEMBL 2.98799991607666)
Descriptors: MW 221.26, ALogP 0.92, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: DLBMNRYKMGJMGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 251.28, ALogP 0.93, HBA 4, HBD 0, PSA 48, QED 0.8
Compound (SMILES): O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCOCC1
InChIKey: RPNGWTAYRPIWDC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 450000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 324.59, ALogP 2.88, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1F
InChIKey: CCRCAQOWXNGHOY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.37, ALogP 2.32, HBA 4, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl
InChIKey: INMOAYLOWZZRMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.82, ALogP 2.83, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1CCOCC1
InChIKey: SSTJFSULEYMREW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 269.73, ALogP 1.89, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): O=C(O)CCCCCN1C(=O)C(C2C(=O)Nc3ccccc32)SC1=S
InChIKey: CDGWFYDPJMYGGA-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of ovine AANAT by spectrophotometric assay
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 378.48, ALogP 2.6, HBA 5, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): O=C(O)CCCCCN1C(=O)C(C2C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S
InChIKey: SNAJDYQXEQRHSJ-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of ovine AANAT by spectrophotometric assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 486.59, ALogP 4.33, HBA 5, HBD 1, PSA 77.92, QED 0.42
Compound (SMILES): C=CCN1C(=O)C(C2SC(=S)N(CCCCCC(=O)O)C2=O)c2cc(Br)ccc21
InChIKey: ZRDHXNOVHBUNOH-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of ovine AANAT by spectrophotometric assay
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.44, ALogP 3.94, HBA 5, HBD 1, PSA 77.92, QED 0.32
Compound (SMILES): CC(=O)N1C(=O)C(C2SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21
InChIKey: SMZWJXJAYLXFGX-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of ovine AANAT by spectrophotometric assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.51, ALogP 2.54, HBA 6, HBD 1, PSA 94.99, QED 0.53
Compound (SMILES): Cc1ccc(CN2C(=O)C(C3SC(=S)N(CCS(=O)(=O)O)C3=O)c3ccccc32)cc1
InChIKey: YMSZJGORURCXOE-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of ovine AANAT by spectrophotometric assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.6, ALogP 2.74, HBA 6, HBD 1, PSA 94.99, QED 0.51
Compound (SMILES): Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1
InChIKey: SPKPARPPRVMDOW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 249.31, ALogP 1.54, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C(CN1C(=O)C(C2SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1ccccc1
InChIKey: DPJBIJDRPJZCCT-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of ovine AANAT by spectrophotometric assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.6, ALogP 1.87, HBA 7, HBD 2, PSA 124.09, QED 0.43
Compound (SMILES): O=C(COc1cccc(Cl)c1)N1CCOCC1
InChIKey: SEKOWCDOMLJYGO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 755000 nM (pChEMBL 3.119999885559082)
Descriptors: MW 255.7, ALogP 1.58, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): Cc1cc(OCC(=O)N2CCOCC2)cc(C)c1Cl
InChIKey: RRQSQUVLRPSBQC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 231000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 283.75, ALogP 2.19, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Cc1ccc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: ZVVXZCOLSNAVEP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.38, ALogP 2.9, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): Cc1cc(C)c(OCC(=O)N2CCOCC2)c(C)c1
InChIKey: WGXBEARTNXLGED-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1500000 nM (pChEMBL 2.8239998817443848)
Descriptors: MW 263.34, ALogP 1.85, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): CCc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: JWNHHUDPGPWYNN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 123000 nM (pChEMBL 3.9100000858306885)
Descriptors: MW 249.31, ALogP 1.49, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1ccc(OCC(=O)N2CCOCC2)cc1C
InChIKey: GLZIDKKPKNREPI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 231000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 249.31, ALogP 1.54, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): CC(C)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: GJJSHUUEFPDHDF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 2.05, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): Cc1cc(N)cc(C)c1OCC(=O)N1CCOCC1
InChIKey: BWFSJJCYHKBKSC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 2400000 nM (pChEMBL 2.619999885559082)
Descriptors: MW 264.32, ALogP 1.12, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): O=C(COc1ccccc1F)N1CCOCC1
InChIKey: FJBYPMILZFWCTA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 357000 nM (pChEMBL 3.450000047683716)
Descriptors: MW 239.25, ALogP 1.06, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCOCC1
InChIKey: SRTMEEYXGALOCT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 576000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 239.25, ALogP 1.06, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N)cc2)CC3)cc1
InChIKey: OGVWKHPUKXDHAB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.38, ALogP 3.68, HBA 5, HBD 1, PSA 73.38, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(NC(C)=O)cc2)CC3)cc1
InChIKey: IOBGUEKYOXMMMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.41, ALogP 4.06, HBA 5, HBD 1, PSA 76.46, QED 0.66
Compound (SMILES): CNc1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1
InChIKey: LRJGICFBUGSISP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.4, ALogP 4.14, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N(C)C(C)=O)cc2)CC3)cc1
InChIKey: JEEDSFZNOOUNBM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 458.44, ALogP 4.09, HBA 5, HBD 0, PSA 67.67, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N(C)C)cc2)CC3)cc1
InChIKey: OJHOOIOSDPIZFU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.43, ALogP 4.17, HBA 5, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N4CCCCC4)cc2)CC3)cc1
InChIKey: OALCVKVJNNZBEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 470.5, ALogP 5.09, HBA 5, HBD 0, PSA 50.6, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: ADVBFHLRMYDWJH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 484.48, ALogP 4.62, HBA 5, HBD 0, PSA 67.67, QED 0.54
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N4CCCCCC4=O)cc2)CC3)cc1
InChIKey: XQRZFLUPOAPZLV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 498.51, ALogP 5.01, HBA 5, HBD 0, PSA 67.67, QED 0.51
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N(C)C(C)=O)cc2)CC3)cc1
InChIKey: FDHXDGIWUSXLEQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 433.47, ALogP 2.17, HBA 6, HBD 1, PSA 110.76, QED 0.66
Compound (SMILES): Cc1cc(C)c(C)c(OCC(=O)N2CCOCC2)c1
InChIKey: QXONNXYIYOIXFO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 263.34, ALogP 1.85, HBA 3, HBD 0, PSA 38.77, QED 0.84