lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@@H](C)C(C)(C)C)cn1
InChIKey: PYUKVRINYBQHCX-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 397.49, ALogP 4.25, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)C/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: WRJITTKUXGEQBF-KJKBHKFMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 725.01, ALogP 8.67, HBA 9, HBD 3, PSA 127.21, QED 0.25
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: VNAVHLYUKQZQDG-PUTNOJKFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 833.39, ALogP -1.91, HBA 20, HBD 10, PSA 374.34, QED 0.07
Compound (SMILES): CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: URJOBJGVBHZRMG-YIPCRTQPSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 757.29, ALogP -3.48, HBA 20, HBD 10, PSA 374.34, QED 0.07
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NVBJHOWMMXNNQT-JZMIEXBBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 728.25, ALogP -3.58, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): Cc1cc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C)cn1
InChIKey: FUEVUWZQRYWTIH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: NYSZVCQWENKRKM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.55, ALogP 2.51, HBA 5, HBD 1, PSA 87.15, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: ISHINUUQDKDNHQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 429.54, ALogP 1.66, HBA 7, HBD 1, PSA 113.18, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)N3CCC3)CC2)CC1
InChIKey: DDRRRYMVRWYNKI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.65, ALogP 1.77, HBA 7, HBD 1, PSA 127.5, QED 0.32
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(S(C)(=O)=O)CC2)CC1
InChIKey: OGDMRINQXHOSNB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 506.65, ALogP 0.91, HBA 8, HBD 1, PSA 141.33, QED 0.3
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC2)CC1
InChIKey: XRFARLVFDBABAU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 2.04, HBA 6, HBD 1, PSA 103.95, QED 0.41
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCCC2)CC1
InChIKey: DTSDNCVLJXFMRH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.59, ALogP 3.21, HBA 6, HBD 1, PSA 103.95, QED 0.29
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: IIJIMCYNCLMHHL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.66, ALogP 2.27, HBA 7, HBD 1, PSA 124.26, QED 0.31
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC(F)(F)CC2)CC1
InChIKey: OUTUIYKUSHWASL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.55, ALogP 3.06, HBA 6, HBD 1, PSA 103.95, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCS(=O)(=O)CC2)CC1
InChIKey: IWRJDNKXMJBFEA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 1.06, HBA 8, HBD 1, PSA 138.09, QED 0.33
Compound (SMILES): CC(=O)N1CCC(CS(=O)(=O)N2CCC(CCc3c(C)noc3C)CC2)(N(O)C=O)CC1
InChIKey: JHWOJEJVRYYQFM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 1.49, HBA 7, HBD 1, PSA 124.26, QED 0.35
Compound (SMILES): Cc1ncccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: CCTJPVSDIZDFJW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOC(C)(C)C2)CC1
InChIKey: PSAIRTKPKUWNNP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.59, ALogP 2.44, HBA 7, HBD 1, PSA 113.18, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C)CC2)CC1
InChIKey: IHEWXNWFNBGUFE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.58, ALogP 1.58, HBA 7, HBD 1, PSA 107.19, QED 0.37
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCC2)CC1
InChIKey: YIKZSHOVCXXIBY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.54, ALogP 2.43, HBA 6, HBD 1, PSA 103.95, QED 0.4
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCC2)CC1
InChIKey: CAFLLFZUWQCIHM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 427.57, ALogP 2.82, HBA 6, HBD 1, PSA 103.95, QED 0.39
Compound (SMILES): CC(C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O
InChIKey: JKTGELXOMXEKJI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.42, ALogP 0.9, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): CN1CCC(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)(N(O)C=O)CC1
InChIKey: HECFJRXDSZZJLW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.5, ALogP 0.59, HBA 6, HBD 1, PSA 84.4, QED 0.42
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VLNVWKDSFQRXHZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.01, ALogP 3.02, HBA 5, HBD 1, PSA 87.15, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C2CC2)c1
InChIKey: BZUGNOPIQMYMFU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.69, ALogP 2.34, HBA 7, HBD 1, PSA 121.29, QED 0.28
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VYEJHVQIVKCLHC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 502.66, ALogP 1.77, HBA 7, HBD 1, PSA 121.29, QED 0.31
Compound (SMILES): Cc1ccncc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: STVUCRKRBAWCPC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCC(CCc3ccccc3)CC2)CCOCC1
InChIKey: AWLKOGZBGNQOBA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.54, ALogP 2.06, HBA 5, HBD 1, PSA 87.15, QED 0.4
Compound (SMILES): Cc1ccccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: DVWZDEQXQWWQOU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 424.56, ALogP 2.37, HBA 5, HBD 1, PSA 87.15, QED 0.39
Compound (SMILES): Cc1cccnc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: IBSGSCYXBWXQDW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): Cc1cc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)cn1
InChIKey: OFQBKLDPHHFEPJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): Cc1nsc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: BTKROMQYNIJXLC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.61, ALogP 2.13, HBA 7, HBD 1, PSA 100.04, QED 0.37
Compound (SMILES): Cc1cnc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c1
InChIKey: QVHFARCMIMVLSZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): CC(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O
InChIKey: MESQXIKYNYUZRV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP-1 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 0.51, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
InChIKey: HGWCKYGOWQEYSJ-JBWZRHCTSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Binding affinity to full length His-tagged Escherichia coli MG1665 SPase 1 expressed in Escherichia coli BL21 (DE3)
Measurement: Kd = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 881.08, ALogP 3.82, HBA 10, HBD 8, PSA 255.01, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: HXMLMPCZYRIEHK-SSOJLPHTSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Competitive inhibition of human GST-tagged-Pin1 PPIase activity using WFYpSPR-pNA as substrate by Michaelis-Menten equation
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1109.3
Compound (SMILES): Cc1cc(Nc2ccc(SC(F)(F)F)cc2)n2ncnc2n1
InChIKey: ROYIMTINMNZLOM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.32, ALogP 3.79, HBA 6, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(Cl)c(F)c2)n2ncnc2n1
InChIKey: YBNMLGHHBLPENZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 277.69, ALogP 2.97, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2)n2ncnc2n1
InChIKey: OIKAFCNSMKUYRB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 361.25, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2ncnc2n1
InChIKey: BWISZTGNXTUWEB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 329.23, ALogP 3.47, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)CCCC3)n2ncnc2n1
InChIKey: HLJDHIBNAUEZQQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 279.35, ALogP 3.06, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(NC2Cc3ccc(F)cc3C2)n2ncnc2n1
InChIKey: KHDQRISTRZOHRU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 283.31, ALogP 2.15, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(NC2Cc3ccc(Br)cc3C2)n2ncnc2n1
InChIKey: ZKKIRLXWIVAERA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 344.22, ALogP 2.77, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIKey: ZGEXQIMQZVRTDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 236.25, ALogP 2.8, HBA 2, HBD 0, PSA 36.68, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1
InChIKey: QAOMWMNQOYMGAR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816H mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 137.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 492.55, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): CNC(=O)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)ccc2C)n1C
InChIKey: SUXYGJZMCWKJJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF using MEK1 (K97R), ATP substrate by Hotspot assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 582.63, ALogP 2.87, HBA 7, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): S=c1[nH]nc(-c2ccncc2)n1-c1cnc2ccccc2c1
InChIKey: HZCNXMGYWVMCDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.37, ALogP 3.54, HBA 5, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Cc1cc(-c2n[nH]c(=S)n2-c2ccc3ccccc3c2)ccn1
InChIKey: JGWBLISHUBMWNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.41, ALogP 4.45, HBA 4, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): Cc1cc(-c2n[nH]c(=S)n2-c2cnc3ccccc3c2)ccn1
InChIKey: SQXGKHIWIOQBSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.39, ALogP 3.85, HBA 5, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): Fc1cnccc1-c1n[nH]c(=S)n1-c1ccc2ccccc2c1
InChIKey: DHNCPDAAQLFCGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 4.28, HBA 4, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): S=c1[nH]nc(-c2ccnc(Br)c2)n1-c1ccc2ccccc2c1
InChIKey: PBENNVNCWMGDNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.27, ALogP 4.91, HBA 4, HBD 1, PSA 46.5, QED 0.4
Compound (SMILES): S=c1[nH]nc(-c2ccncc2)n1-c1ccc2ncccc2c1
InChIKey: LBFHENIQUZDDQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.37, ALogP 3.54, HBA 5, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Nc1cc(-c2n[nH]c(=S)n2-c2ccc3ccccc3c2)ccn1
InChIKey: LYGMDOBOTXREEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 319.39, ALogP 3.73, HBA 5, HBD 2, PSA 72.52, QED 0.55
Compound (SMILES): S=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: XIUOLJTWTRUVGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.54, ALogP 5.89, HBA 5, HBD 2, PSA 58.53, QED 0.42
Compound (SMILES): S=c1[nH]nc(-c2ccnc(NCC3CC3)c2)n1-c1ccc2ccccc2c1
InChIKey: KDXIUKJSJIVWEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.49, ALogP 4.97, HBA 5, HBD 2, PSA 58.53, QED 0.49
Compound (SMILES): FC(F)(F)c1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: GLJSXAABSWJMQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.31, ALogP 4.5, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): c1ccc2cc(-n3cnnc3-c3ccncc3)ccc2c1
InChIKey: GGWAOOWYPMJNDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: VXLMULPZNRPIGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-n3nnnc3-c3ccncc3)ccc2c1
InChIKey: FIRFEZGHWSFFGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Clc1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: FAWRPRQGLZZDPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.76, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): N/N=c1\[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: JKYHDSFWUDAGSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.34, ALogP 2.19, HBA 5, HBD 2, PSA 84.88, QED 0.44
Compound (SMILES): Clc1nnn(-c2ccncc2)c1-c1ccc2ccccc2c1
InChIKey: YNZMOHOWKCZJJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.76, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-c3cnnn3-c3ccncc3)ccc2c1
InChIKey: HDRATJLMZLLEKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-c3ccnn3-c3ccncc3)ccc2c1
InChIKey: ARZYOUBGUUXNBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc2cc(-n3nccc3-c3ccncc3)ccc2c1
InChIKey: XOKWABHONZKNCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc2cc(-c3nnnn3-c3ccncc3)ccc2c1
InChIKey: UBAIOVJSAMIEER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): c1ccc2cc(-n3ccnc3-c3ccncc3)ccc2c1
InChIKey: QDRXGPKEZPUUTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CN(C)CC(C)(C)c1cccc(OC(=O)NCCCCN2CCOCC2)c1
InChIKey: ZVFOYXYQFFWDEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.53, ALogP 2.73, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)cc2)c1Cl
InChIKey: OGRZJPRETQPCLH-VIZOYTHASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): O/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl
InChIKey: CWBFECUIDZXHBY-OMCISZLKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 281.67, ALogP 3.37, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC2CCCC(N3CCCC3)C1CN2Cc1ccccc1
InChIKey: XSQRHBCVIUUUJP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 486.49, ALogP 5.27, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): N=C(N)[C@H]1CCCN1
InChIKey: SYERHLYFHUKCKP-SCSAIBSYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Binding affinity to human recombinant iNOS delta 65 residue
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 113.16, ALogP -0.33, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): N=C(N)[C@@H]1CCCN1
InChIKey: SYERHLYFHUKCKP-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Binding affinity to human recombinant iNOS delta 65 residue
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 113.16, ALogP -0.33, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): COc1ccc(CNCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HAKBJGAKWDBTMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.6, ALogP 5.5, HBA 5, HBD 2, PSA 55.41, QED 0.39
Compound (SMILES): Oc1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RGFFJLGDSFNWLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 431.62, ALogP 6.36, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cc(OC)ccc3OC)cccc2c1N
InChIKey: NVWCZRPXYVDQEE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to GABA-A alpha3 (unknown origin)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 366.42, ALogP 3.04, HBA 6, HBD 2, PSA 99.36, QED 0.7
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N
InChIKey: KYDURMHFWXCKMW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to GABA-A alpha3 (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 354.39, ALogP 3.17, HBA 5, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): O=c1c2ccccc2nnn1CCN1CCN(c2cccc3ccccc23)CC1
InChIKey: JQQXUGWNTUCGOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 2.77, HBA 6, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): O=c1c2ccccc2nnn1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: VTPLXEUSMDJJMM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH 23390 from dopamine D1 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 3.16, HBA 6, HBD 0, PSA 54.26, QED 0.52
Compound (SMILES): O=c1c2ccccc2nnn1OCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: GTEJVFXEOPITIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10002 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.2, HBA 7, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): O=c1c2ccccc2nnn1OCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: DMXFORFTCSBZNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 415.5, ALogP 2.59, HBA 7, HBD 0, PSA 63.49, QED 0.45
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: XVVQTXOUNBDUSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 2.7, HBA 5, HBD 0, PSA 53.09, QED 0.55
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: RUFAUUMYKFPZQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.54, ALogP 3.09, HBA 5, HBD 0, PSA 53.09, QED 0.4
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
InChIKey: AAKZKXONERDTDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.51, ALogP 3.26, HBA 5, HBD 1, PSA 67.55, QED 0.3
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1
InChIKey: YWTAKDXVVAFCSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpora striatum homogenates after 15 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 3.26, HBA 5, HBD 1, PSA 67.55, QED 0.3
Compound (SMILES): COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: BFPJKUMKCZVVRO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using p-Nph-5'-AMP as substrate after 30 mins by capillary electrophoresis method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 395.49, ALogP 1.05, HBA 7, HBD 2, PSA 119.67, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl
InChIKey: XEANIURBPHCHMG-SWLSCSKDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.91, ALogP 3.02, HBA 6, HBD 1, PSA 106.09, QED 0.77
Compound (SMILES): O=C(NCCCN1CCC(c2c(Cl)cccc2Cl)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: UWHDLFOAIARROU-XMMPIXPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from human recombinant mu-type opioid receptor expressed in CHO cell membranes
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 474.48, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: WIAAIYJUCDAKFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 362.41, ALogP 3.05, HBA 7, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: CXHBEUKBZCMSIP-DKVWOUKWSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIKey: WAEBNAPRWKRNPD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Inhibition of mouse alpha4beta2* nAChR
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1
InChIKey: ICEKNLZKPGHVRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Inhibition of mouse alpha4beta2* nAChR
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 203.29, ALogP 1.5, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1
InChIKey: DSNALXIKDKGHLJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 329.49, ALogP 2.84, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: DGWKVXVCPCPOAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 352.44, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)nc2)CC1
InChIKey: HGMKONUWLRPGDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at histamine H3 receptor in rat cortical hemispheres assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 330.48, ALogP 2.23, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1
InChIKey: YHUSVRKNGDYNRY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to human KIT incubated for 1 hr by kinase binding assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
Compound (SMILES): O=C(C1CCC1)N1CCCC2(CCCCC2)C1
InChIKey: FKNJDTXOOMHZMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Inhibition of mGluR4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.37, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.68