lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O/N=C(\CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: VXVYHQMBVYMUCI-CAPFRKAQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.22, HBA 5, HBD 1, PSA 51.96, QED 0.53
Compound (SMILES): CO/N=C(\c1ccc(Cl)cc1)C(CN1CCN(c2ccccn2)CC1)OC
InChIKey: QCUYOTOCPIEGQR-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 2.92, HBA 6, HBD 0, PSA 50.19, QED 0.54
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KLZXCTGYJSIODJ-WHCXFUJUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 420.92, ALogP 2.42, HBA 4, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): CO/N=C(/c1cccnc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: KXKSRDIYSMBYRH-UZYVYHOESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 1.01, HBA 7, HBD 1, PSA 74.08, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: ZVCMWRZQJKHAIK-SSYAZFEXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 547.68, ALogP 2.8, HBA 5, HBD 2, PSA 112.65, QED 0.36
Compound (SMILES): CC(C)N1CCC(c2cc(-c3ccc(F)cc3F)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIKey: HXTBRWBQSSNSIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 530.45, ALogP 7.89, HBA 2, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2COCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: HLABUWNFXQNRKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.81, ALogP 7.19, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)CCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: VINJHESJAFNNRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.82, ALogP 7.64, HBA 5, HBD 1, PSA 89.63, QED 0.16
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(CO)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: VTNOBHJWCUGWTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 358.35, ALogP 3.07, HBA 4, HBD 4, PSA 102.42, QED 0.41
Compound (SMILES): NCc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: DAXOGPJPUPPMHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 357.37, ALogP 3.04, HBA 4, HBD 4, PSA 108.21, QED 0.41
Compound (SMILES): CC1(c2nnc3ccc(-c4ocnc4-c4ccc(F)cc4F)cn23)CCC1
InChIKey: PMDHDZWNKZXXHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 366.37, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: XTZMVZVCDOJUJH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc[nH]1)cc1[nH]c3ccc(O)cc3c21
InChIKey: VWWNVDZDSRYWAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.3, ALogP 2.91, HBA 3, HBD 4, PSA 97.98, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cc[nH]c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: NKWWLPILUYNRBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 317.3, ALogP 2.91, HBA 3, HBD 4, PSA 97.98, QED 0.41
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(C)cc(C)c1
InChIKey: UDNPRGGEWJCFBY-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(C)cc(C)c1
InChIKey: UDNPRGGEWJCFBY-ATJXCDBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(\CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: FHPKNBFLJRFJBV-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.39, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)N1CCC[C@@H]1C(=O)NC(C=O)Cc1ccccc1
InChIKey: VMYAFUQSYZCIBA-OEMAIJDKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.46, ALogP 1.12, HBA 4, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(CN1CCN(c2ccccn2)CC1)OC
InChIKey: QCUYOTOCPIEGQR-ATJXCDBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 2.92, HBA 6, HBD 0, PSA 50.19, QED 0.54
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: LTGDHABJFBCULP-WHCXFUJUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 465.37, ALogP 2.53, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)nc(NC3CN4CCC3CC4)nc2N1c1c(Cl)cccc1Cl
InChIKey: GVXWRVFQOVOOLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 529.86, ALogP 5.97, HBA 5, HBD 2, PSA 73.39, QED 0.44
Compound (SMILES): CN1C2CCC1CC(Nc1nc(-c3ccccc3Cl)c3c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC3)C2
InChIKey: XAHLKCKBXNHXNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 543.89, ALogP 6.5, HBA 5, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GGUWFBJTYKFSCP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.17, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): Cc1cccc(-c2ncoc2-c2ccc3nnc(C(C)C)n3c2)c1
InChIKey: LXNCCRGRUITJBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 318.38, ALogP 4.48, HBA 5, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): CCOc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: ONHSKXIMNULGCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 372.38, ALogP 3.98, HBA 4, HBD 3, PSA 91.42, QED 0.47
Compound (SMILES): CSc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: LKGYNKMSNWPZOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.42, ALogP 4.3, HBA 4, HBD 3, PSA 82.19, QED 0.36
Compound (SMILES): N#Cc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: CPKILSRDHXNBBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 353.34, ALogP 3.45, HBA 4, HBD 3, PSA 105.98, QED 0.46
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccc3nnc(-c4ccccc4)n3c2)cc1
InChIKey: QCJWBKMIGDTPMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 356.36, ALogP 4.86, HBA 5, HBD 0, PSA 56.22, QED 0.46
Compound (SMILES): CC(C)(O)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12
InChIKey: AYBYGYLAVPCWLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.33, ALogP 3.56, HBA 6, HBD 1, PSA 76.45, QED 0.61
Compound (SMILES): Fc1ccc(F)c(-c2ncoc2-c2ccc3nnc(C4CC4)n3c2)c1
InChIKey: ZYQDWWHVGBPWCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 338.32, ALogP 4.21, HBA 5, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): O=C1NC(=O)c2c1c(C1CCNC1)cc1[nH]c3ccc(O)cc3c21
InChIKey: DTBZUQVSRVXTRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 321.34, ALogP 1.99, HBA 4, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccncc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: WDFNHVIGTMWPQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 329.31, ALogP 2.97, HBA 4, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: QBMRBRMWFXMMQU-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl
InChIKey: QBMRBRMWFXMMQU-NKFKGCMQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): O/N=C(\CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: JTFASLDIMUTFOK-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3, HBA 5, HBD 1, PSA 51.96, QED 0.5
Compound (SMILES): O/N=C(/CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: JTFASLDIMUTFOK-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3, HBA 5, HBD 1, PSA 51.96, QED 0.5
Compound (SMILES): Cc1cccc(/C(=N\O)C(O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: ICPYNMWGXFFVKR-XUTLUUPISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.75, HBA 6, HBD 2, PSA 72.19, QED 0.49
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIKey: WZAKHOAIQXFVJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 560.92, ALogP 5.15, HBA 6, HBD 1, PSA 67.84, QED 0.45
Compound (SMILES): CC(C)N1CCC(Nc2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIKey: BKHYXAHELNMVSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 545.9, ALogP 6.75, HBA 5, HBD 2, PSA 73.39, QED 0.37
Compound (SMILES): CC1(C)CC(Nc2nc(-c3ccccc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC(C)(C)N1
InChIKey: KRVICYSFUWOTBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 559.93, ALogP 7.19, HBA 5, HBD 3, PSA 82.18, QED 0.32
Compound (SMILES): CC(C)c1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: TUIXJHJQVKMVGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 5.86, HBA 5, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): C[S+]([O-])c1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: WLMOSNVAIZRWBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.42, ALogP 3.31, HBA 4, HBD 3, PSA 105.25, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1[N+](=O)[O-])cc1[nH]c3ccc(O)cc3c21
InChIKey: ZICPUCCVCNBZJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.32, ALogP 3.49, HBA 5, HBD 3, PSA 125.33, QED 0.28
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccc3nnc(C4CCC4)n3c2)cc1
InChIKey: QFVILCCNFWNYAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 334.35, ALogP 4.46, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccc3nnc(C4CC4)n3c2)cc1
InChIKey: HTRYISKMFSYGKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.33, ALogP 4.07, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): COc1ccccc1-c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: DTVJMDGVZOSSLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.39, ALogP 4.87, HBA 6, HBD 0, PSA 65.45, QED 0.44
Compound (SMILES): CCOc1ccccc1-c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: XYWQAMREXZFVOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 400.41, ALogP 5.26, HBA 6, HBD 0, PSA 65.45, QED 0.4
Compound (SMILES): CC1(c2nnc3ccc(-c4ocnc4-c4cc(F)ccc4F)cn23)CC1
InChIKey: FDYFXQHQKJEWQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.34, ALogP 4.38, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): Fc1ccc(F)c(-c2ncoc2-c2ccc3nnc(C4CCC4)n3c2)c1
InChIKey: VNHGSIKXBJYVIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 352.34, ALogP 4.6, HBA 5, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccccc21
InChIKey: UMORXWFPKPBKHD-XYOKQWHBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 237.35, ALogP 1.72, HBA 3, HBD 2, PSA 50.41, QED 0.58
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccnc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: CDCUQSKHGUQLSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 329.31, ALogP 2.97, HBA 4, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): OCC(O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIKey: ILRRFUUZEJIVDE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to ap2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.3, ALogP 5.18, HBA 4, HBD 2, PSA 58.92, QED 0.53
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1
InChIKey: LTECTMXOGCEIFY-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 3.44, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1
InChIKey: LTECTMXOGCEIFY-NKFKGCMQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 3.44, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2ccccc12
InChIKey: UFZQCWXYPQNRJG-LWMIZPGFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 436.53, ALogP 2.92, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: RXVXNBIHMRHCRI-RYICAFHUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 858.19, ALogP 5.26, HBA 11, HBD 10, PSA 170.33, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: YASXXPCZJWRIMH-RYGTYTTRSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 720.74, ALogP -6.11, HBA 16, HBD 13, PSA 351.73, QED 0.05
Compound (SMILES): CC(C)(COC(=O)CCC(=O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: ICGRLVNOUNHFPM-SSJKTVIGSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 740.83, ALogP -5.81, HBA 17, HBD 12, PSA 348.57, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
InChIKey: HGTUZBIEGDZLRZ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at human LPA3 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 406.57, ALogP 6.1, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)P(=O)(O)O1
InChIKey: UGBUOUYFLYVPPG-BGERDNNASA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at human LPA3 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 436.55, ALogP 7.06, HBA 4, HBD 1, PSA 72.83, QED 0.14
Compound (SMILES): CN(C)CCN1CCN(c2nc(-c3ccc(Cl)cc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIKey: OJBGOJDIJOUKKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 595.36, ALogP 5.8, HBA 6, HBD 1, PSA 67.84, QED 0.39
Compound (SMILES): Nc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: WIQAOFODRZQKAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.71, ALogP 6.26, HBA 2, HBD 2, PSA 58.36, QED 0.48
Compound (SMILES): CC(C)(C)c1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: VZGPQBGNXKUSIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.82, ALogP 6.04, HBA 5, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(C3CC3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: GSIWZVSUBWAXOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 509.77, ALogP 5.62, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
InChIKey: NLUUQECPOWGYBD-TUJGGSLHSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human Icmt by methanol vapour diffusion assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 519.62, ALogP 5.84, HBA 7, HBD 2, PSA 152.68, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)o2)cc1
InChIKey: FKXMLKCACUZGFO-PLFWPOPISA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human Icmt by methanol vapour diffusion assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 525.71, ALogP 7.29, HBA 5, HBD 2, PSA 88.77, QED 0.19
Compound (SMILES): FC(F)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GIRBCCRJPRLVEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.28, ALogP 3.99, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): FC(F)(F)Cc1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GVSDOQWURSXBNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 344.3, ALogP 4.16, HBA 5, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): CC(C)Cc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: RJNVODGSRLWSNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 336.37, ALogP 4.39, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): CC(C)Nc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: RRBBBSFEDDLCLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 337.36, ALogP 4.01, HBA 6, HBD 1, PSA 68.25, QED 0.61
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: ZDAGVFUZAHXRQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 336.37, ALogP 4.49, HBA 5, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccc3nnc(N4CCOCC4)n3c2)cc1
InChIKey: LMYKNINLHCJDHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 365.37, ALogP 3.03, HBA 7, HBD 0, PSA 68.69, QED 0.56
Compound (SMILES): NC(=S)N/N=C1\CCOc2ccccc21
InChIKey: BUDGVSJEMNOJIO-XYOKQWHBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 221.29, ALogP 1.01, HBA 3, HBD 2, PSA 59.64, QED 0.55
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2ccccc21
InChIKey: SMXAQFHHUSWQPE-XYOKQWHBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.35, ALogP 0.4, HBA 4, HBD 2, PSA 84.55, QED 0.57
Compound (SMILES): CC(=O)C1=CCCc2ccccc21
InChIKey: OUZPHFHCYBXKAY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 172.23, ALogP 2.61, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): C=CC(=O)C1=CCCc2ccc(Br)cc21
InChIKey: WPGWCIJTACIVOW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 263.13, ALogP 3.53, HBA 1, HBD 0, PSA 17.07, QED 0.75
Compound (SMILES): COC(C(=O)O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIKey: CWACAJRSVNPLPE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to ap2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.31, ALogP 5.92, HBA 4, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): O=C(O)Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIKey: JDODANGOYUAOQT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to ap2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.29, ALogP 5.78, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SQHFBAQRSSHFTD-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCNC1CC1
InChIKey: YAEFGNPDRFBMQN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.95, ALogP 3.57, HBA 9, HBD 2, PSA 94.54, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)(F)P(=O)(O)O1
InChIKey: CPQAPUVUTZHEAA-FQEVSTJZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at human LPA1 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: EC50 > 1940 nM (pChEMBL 5.711999893188477)
Descriptors: MW 454.54, ALogP 7.36, HBA 4, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): Cc1cccc(/C(=N/O)C(O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: ICPYNMWGXFFVKR-VZCXRCSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.75, HBA 6, HBD 2, PSA 72.19, QED 0.49
Compound (SMILES): CC(C)N1CCN(c2nc(-c3ccc(Cl)cc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIKey: XOKLRIBOHSHHOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.32, ALogP 6.65, HBA 5, HBD 1, PSA 64.6, QED 0.38
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)nc(NN3CCOCC3)nc2N1c1c(Cl)cccc1Cl
InChIKey: VNHLWZGSTYGYHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.79, ALogP 5.12, HBA 6, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): Nc1ccc2oc(Cc3ccccc3)nc2c1
InChIKey: KYWJNXDUENQSPB-UHFFFAOYSA-N
Target: Glycoprotein G (SINGLE PROTEIN), Henipavirus nipahense
UniProt: Q9IH62
Assay: Inhibition of Nipah virus glycoprotein G/F-mediated cell-cell fusion expressed in african green monkey Vero cells after 24 hrs relative to untreated control
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 224.26, ALogP 3, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: NMZIQRANVSSSFS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 256.26, ALogP 2.78, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1O)cc1[nH]c3ccc(O)cc3c21
InChIKey: XSFKVTYRRVQTRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.33, ALogP 3.28, HBA 4, HBD 4, PSA 102.42, QED 0.4
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccco3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: GIVLJFANLOYRFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.77, ALogP 6, HBA 6, HBD 2, PSA 114.8, QED 0.25
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)O
InChIKey: WJSVRUOOOQOYTE-FYKVXSFUSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human Icmt by methanol vapour diffusion assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 485.72, ALogP 7.24, HBA 4, HBD 2, PSA 66.4, QED 0.23
Compound (SMILES): c1ccc(-c2ncoc2-c2ccc3nnc(-c4ccno4)n3c2)cc1
InChIKey: LOUVMERWKDIHEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.32, ALogP 3.71, HBA 7, HBD 0, PSA 82.25, QED 0.5
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccc3nncn3c2)cc1
InChIKey: QYSDYIKAMYSXRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 280.26, ALogP 3.19, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: HVGGHEUBVDQWKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 308.32, ALogP 3.75, HBA 5, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): CCCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: LGFCNIUZXZRXSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.36, ALogP 4.01, HBA 6, HBD 1, PSA 68.25, QED 0.6
Compound (SMILES): CCN(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IDTWBTMCQKAQQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 337.36, ALogP 3.65, HBA 6, HBD 0, PSA 59.46, QED 0.57
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccc3nnc(Cc4ccccc4)n3c2)cc1
InChIKey: RASWNQHJQMMLNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.39, ALogP 4.78, HBA 5, HBD 0, PSA 56.22, QED 0.46
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccc3nnc(C4CC4)n3c2)c(F)c1
InChIKey: UPOFEOMEMGQTJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 338.32, ALogP 4.21, HBA 5, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): c1csc(-c2n[nH]c3c2Cc2ccccc2-3)c1
InChIKey: DFMLPQZUEXBQJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 238.32, ALogP 3.71, HBA 2, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): C/C(=N/NC(N)=S)C1=CCCc2ccccc21
InChIKey: TUDYTKGUDDASOW-DHDCSXOGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.35, ALogP 2.23, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): NC(=S)N/N=C1/CCC(c2ccc(Br)cc2)C1
InChIKey: VGFMWYRWJOVGTP-PTNGSMBKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 312.24, ALogP 2.91, HBA 2, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): NC(=S)N/N=C1/CCCC(c2ccc(Br)cc2)C1
InChIKey: QKWJTFCTYHFCFT-VBKFSLOCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 326.26, ALogP 3.3, HBA 2, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): NC(=S)N/N=C1\CCc2ccccc2O1
InChIKey: WFPDCRSOMYLJNF-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 221.28, ALogP 1.16, HBA 3, HBD 2, PSA 59.64, QED 0.55
Compound (SMILES): O=C(O)C(=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIKey: DSSORHUMAQSDKZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to ap2
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 431.27, ALogP 5.42, HBA 4, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CN(C)CCc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: MOFALKNIGCDQQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 304.42, ALogP 2.59, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CNCCc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: HDPMFWVSPWUYPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 290.39, ALogP 2.25, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1
InChIKey: LUUFOYDIFHDVPM-NMWGTECJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 2.52, HBA 6, HBD 0, PSA 64.75, QED 0.59
Compound (SMILES): CCOP(=O)(CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21)OCC
InChIKey: KYKVIKAAJZSJSE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.96, ALogP 5.09, HBA 11, HBD 1, PSA 118.04, QED 0.31
Compound (SMILES): CO/N=C(\CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NVASSRJOXRMBMU-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(I)cc1
InChIKey: VKQCDFJZICEKRA-WHCXFUJUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 512.37, ALogP 2.37, HBA 4, HBD 1, PSA 83.55, QED 0.46
Compound (SMILES): COC(CN1CCN(c2ccccn2)CC1)/C(=N/O)c1cccc(C)c1
InChIKey: CRPDSGPIDWBZJJ-LSDHQDQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.41, HBA 6, HBD 1, PSA 61.19, QED 0.49
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)nc(N3CCOCC3)nc2N1c1c(Cl)cccc1Cl
InChIKey: ANNQXHXXKQEKSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.78, ALogP 5.3, HBA 5, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2nc(-c3ccc(Cl)cc3Cl)c3c(n2)N(c2c(Cl)cccc2Cl)C(=O)NC3)C[C@H](C)O1
InChIKey: WVVPOBMLBQXERZ-BETUJISGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.28, ALogP 6.73, HBA 5, HBD 1, PSA 70.59, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1C(=O)O
InChIKey: WLWHMIHDEXBKCR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.27, ALogP 2.57, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(O)c1
InChIKey: NOOCNVIYWCFDCM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.57, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1
InChIKey: LGBXSTFVDYSEBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.84, ALogP 4.76, HBA 5, HBD 2, PSA 101.66, QED 0.45
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccccc1[N+](=O)[O-]
InChIKey: ITUIKSCIIWOHND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.84, ALogP 3.65, HBA 7, HBD 2, PSA 144.8, QED 0.28
Compound (SMILES): O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: SUEZNXXKBMUSQM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.81, ALogP 6.4, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): COc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: MQLOIQSPLNLYGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.35, ALogP 3.59, HBA 4, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(Cl)cc3F)cn12
InChIKey: QYULVPZCMUBANS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 374.78, ALogP 5.11, HBA 5, HBD 0, PSA 56.22, QED 0.47
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3Cl)cn12
InChIKey: DZOYLKSNBWXBCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 374.78, ALogP 5.11, HBA 5, HBD 0, PSA 56.22, QED 0.47
Compound (SMILES): CN(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: AROFKXHYEPABPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.33, ALogP 3.26, HBA 6, HBD 0, PSA 59.46, QED 0.58
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IWELIULLJBIPIQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.62, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CC(C)Oc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: MJYLXFFGAPFRNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 338.34, ALogP 3.98, HBA 6, HBD 0, PSA 65.45, QED 0.56
Compound (SMILES): CC1(c2nnc3ccc(-c4ocnc4-c4ccc(F)cc4)cn23)CCC1
InChIKey: KAUMAIMTDFWYJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.38, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): CC/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1
InChIKey: BTQZWQBDFKXQEG-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 252.3, ALogP 1.54, HBA 4, HBD 2, PSA 93.55, QED 0.37
Compound (SMILES): CC/C(=N\NC(N)=S)c1cccc(O)c1
InChIKey: JXYVZFCJKRYTLK-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 223.3, ALogP 1.34, HBA 3, HBD 3, PSA 70.64, QED 0.41
Compound (SMILES): CC/C(=N\NC(N)=S)c1cccc(N)c1
InChIKey: HXWJPGHMGGMDHA-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 > 3640 nM (pChEMBL 5.439000129699707)
Descriptors: MW 222.32, ALogP 1.22, HBA 3, HBD 3, PSA 76.43, QED 0.31
Compound (SMILES): NC(=S)N/N=C(\c1ccccc1)c1cccc(Br)c1
InChIKey: WXJCIRAGCWQLAC-GHRIWEEISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 334.24, ALogP 3.03, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): NC(=S)N/N=C1\CCc2ccccc21
InChIKey: WFHFUKVEUQNVSI-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 205.29, ALogP 1.17, HBA 2, HBD 2, PSA 50.41, QED 0.53
Compound (SMILES): COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
InChIKey: JZIQWNPPBKFOPT-LSYMHUITSA-N
Target: E3 ubiquitin-protein ligase RNF114 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y508
Assay: Inhibition of recombinant human IA-rhodamine binding to RNF114 preincubated for 30 mins followed by IA-rhodamine addition and measured after 1 hr by fluorescence based densitometry assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 466.53, ALogP 3.74, HBA 7, HBD 0, PSA 92.04, QED 0.49
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: BJBRHHUYMNBENN-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6