lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIKey: KSCHLJOGABPFTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fussed PPARalpha expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: RADQDLRYXIUSGX-GFCCVEGCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.78, ALogP 2.49, HBA 3, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): CC(C)(C)C[C@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: DEUSPAYNLHIUSL-LBPRGKRZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 321.81, ALogP 2.88, HBA 3, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): CC(C)(C)C[C@@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: DEUSPAYNLHIUSL-GFCCVEGCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.81, ALogP 2.88, HBA 3, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): N[C@H](C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CCCCC1
InChIKey: LEQCZRIIDQNHNS-HNNXBMFYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.82, ALogP 3.03, HBA 3, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): N[C@@H](C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CCCCC1
InChIKey: LEQCZRIIDQNHNS-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.82, ALogP 3.03, HBA 3, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): CC(C)N[C@H](C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CCCCC1
InChIKey: ZDTCHBCAYSXSNH-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.9, ALogP 4.07, HBA 3, HBD 3, PSA 73.99, QED 0.74
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCN(C2CCCCC2)CC1
InChIKey: MAKZZEYOURRWCV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.54, ALogP 2.77, HBA 4, HBD 0, PSA 39.68, QED 0.82
Compound (SMILES): CN1CCN(C(=O)C2CCN(Cc3ccncc3)CC2)CC1
InChIKey: AMXIWGVKXSBUBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 302.42, ALogP 1.07, HBA 4, HBD 0, PSA 39.68, QED 0.84
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(Cc2ccccc2)CC1
InChIKey: HXVJLJGKXKSYGS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 377.53, ALogP 3.77, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: RNBXOLGDQLYGDG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.53, ALogP 2.89, HBA 4, HBD 1, PSA 56.67, QED 0.85
Compound (SMILES): O=C(c1ccccc1)C1CCN(C(=O)C2CCN(Cc3ccncc3)CC2)CC1
InChIKey: UIRIJFAXRYOJFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.52, ALogP 3.42, HBA 4, HBD 0, PSA 53.51, QED 0.73
Compound (SMILES): CCc1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCOC)c1Br
InChIKey: WTLMRENAAYANIL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 431.37, ALogP 5.81, HBA 4, HBD 0, PSA 36.28, QED 0.47
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2cc(C(F)(F)F)cc(OC)c21
InChIKey: LVHZIRLWPARCFP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 392.42, ALogP 5.5, HBA 4, HBD 0, PSA 36.28, QED 0.56
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(-c3ccccc3)cc(OC)c21
InChIKey: VPQCBKGIBDARNR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 479.42, ALogP 6.91, HBA 4, HBD 0, PSA 36.28, QED 0.29
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3ccccc3)cc(OC)c21
InChIKey: ITMDGJIXLCJJCL-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.45, ALogP 6.84, HBA 4, HBD 0, PSA 36.28, QED 0.27
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(CN3CCOCC3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: VRLKJTABRYUEQI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 501.68, ALogP 3.2, HBA 8, HBD 0, PSA 62.55, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1
InChIKey: USFLJTOHJVYYFI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 500.7, ALogP 3.12, HBA 8, HBD 0, PSA 56.56, QED 0.49
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(-n3cccc3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: AZZFKRWUJYCGOR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.62, ALogP 4.16, HBA 7, HBD 0, PSA 55.01, QED 0.41
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(-n3cccn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: PNRDAVMZHHAPMX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.61, ALogP 3.56, HBA 8, HBD 0, PSA 67.9, QED 0.41
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccco3)ccc12
InChIKey: PZXXJIFQPOXWJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 265.27, ALogP 2.74, HBA 4, HBD 1, PSA 63.3, QED 0.58
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccoc3)ccc12
InChIKey: VSKNWDFPPWAJSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.27, ALogP 2.74, HBA 4, HBD 1, PSA 63.3, QED 0.58
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(C(N)=O)cc3)ccc12
InChIKey: RIMYUFMZBDMRMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 318.34, ALogP 2.25, HBA 4, HBD 2, PSA 93.25, QED 0.59
Compound (SMILES): CC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(C)c2)c(O)c(=O)n1C
InChIKey: DALAMXZEIWIEOM-ZFWWWQNUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.42, ALogP 1.49, HBA 6, HBD 2, PSA 104.53, QED 0.78
Compound (SMILES): CC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C
InChIKey: OJSHOMJTWMYBRH-ZFWWWQNUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.87, ALogP 2.01, HBA 6, HBD 2, PSA 104.53, QED 0.76
Compound (SMILES): COC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C
InChIKey: KOHCQAPYNIBKLI-JSGCOSHPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.87, ALogP 2.23, HBA 7, HBD 2, PSA 113.76, QED 0.73
Compound (SMILES): COC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C
InChIKey: JGNGTGUUSAINFD-GWCFXTLKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.83, ALogP 2.06, HBA 7, HBD 2, PSA 113.76, QED 0.73
Compound (SMILES): COc1cccc(-c2cn3cc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC2CC2)c1
InChIKey: YIZPAWCFKDQXBA-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.59, ALogP 3.31, HBA 7, HBD 1, PSA 77.21, QED 0.45
Compound (SMILES): COc1cccc(-c2cn3cc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NCC(F)(F)F)c1
InChIKey: LRGDQQOFQRJXRW-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 520.55, ALogP 3.71, HBA 7, HBD 1, PSA 77.21, QED 0.41
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2nc(OCCN3CCCCC3)cc2c1=O
InChIKey: AKDJMBHEZXZXTL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 471.99, ALogP 3.21, HBA 7, HBD 1, PSA 80.87, QED 0.55
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2nc(OCCCCN3CCCCC3)cc2c1=O
InChIKey: IEUCHEAUWJGKKD-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.04, ALogP 3.99, HBA 7, HBD 1, PSA 80.87, QED 0.43
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccccc4O)ccc32)cc1C(=O)O
InChIKey: BWIYKWUOCODVFI-YVLHZVERSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 424.31
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccccc4O)ccc32)cc1C(=O)NCCN(C)C
InChIKey: GQLHYQXEMUDKGM-STZFKDTASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 494.45
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(/C=C2\C(=O)Nc3cc(-c4ccccc4O)ccc32)[se]c1C
InChIKey: PGTFIHAEDXFHJL-KQWNVCNZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 522.51
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccccc4O)ccc32)cc1C(=O)NCCN1CCCC1
InChIKey: GWWNXIMWZITEBH-KQWNVCNZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 520.49
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: HERFSFFCWPWNME-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 509.44, ALogP 5.14, HBA 6, HBD 2, PSA 74.56, QED 0.34
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: XLXRRMPJDHQGKQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 523.47, ALogP 5.53, HBA 6, HBD 2, PSA 74.56, QED 0.32
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: GPTAGDGXSRNTKM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.44, ALogP 4.38, HBA 7, HBD 2, PSA 83.79, QED 0.36
Compound (SMILES): NCCCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: APLPSXMHNNLHAF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.38, ALogP 4.39, HBA 6, HBD 3, PSA 97.34, QED 0.33
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CCCN1
InChIKey: ASOKPJKABROLOA-LLVKDONJSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 291.74, ALogP 1.87, HBA 3, HBD 3, PSA 73.99, QED 0.79
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CCCN1
InChIKey: ASOKPJKABROLOA-NSHDSACASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 291.74, ALogP 1.87, HBA 3, HBD 3, PSA 73.99, QED 0.79
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CCNC1
InChIKey: SMXQRAQBLWKTHV-VIFPVBQESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 291.74, ALogP 1.73, HBA 3, HBD 3, PSA 73.99, QED 0.79
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: JPGAOJPEVJFAIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.53, ALogP 2.8, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: HTGDDNXHBUCALC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.56, ALogP 2.25, HBA 5, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CC2CCN(Cc3ccncc3)CC2)CC1
InChIKey: SQGZBHJKLOIKIU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.55, ALogP 3.27, HBA 5, HBD 1, PSA 57.16, QED 0.71
Compound (SMILES): O=C(CC1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: HDKSPSRPMOVDBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.56, ALogP 3.19, HBA 5, HBD 1, PSA 74.23, QED 0.67
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3ccccc3OC)cc(OC)c21
InChIKey: CUUQJCBKILQBIV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.57, ALogP 7.1, HBA 5, HBD 0, PSA 45.51, QED 0.24
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3ccc(OC)c(OC)c3)cc(OC)c21
InChIKey: RUILSZHVRXOPMF-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 553.5, ALogP 6.85, HBA 6, HBD 0, PSA 54.74, QED 0.22
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3ccc(C)c(C)c3)cc(OC)c21
InChIKey: YRHWAFSPOLEYIJ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 521.5, ALogP 7.45, HBA 4, HBD 0, PSA 36.28, QED 0.24
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3ccccc3[S+](C)[O-])cc(OC)c21
InChIKey: DOCSKUXMRHPMRS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 555.54, ALogP 6.57, HBA 5, HBD 0, PSA 59.34, QED 0.22
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: LFULEKSKNZEWOE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.08, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1nccn1-c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: JJFDWPWNEGCWAO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 482.64, ALogP 3.87, HBA 8, HBD 0, PSA 67.9, QED 0.4
Compound (SMILES): Cc1nonc1-c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: JJYWXVYGBJSRKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 484.61, ALogP 3.73, HBA 9, HBD 0, PSA 89, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)cs1
InChIKey: FGEZCXSLGZDZKQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 499.69, ALogP 4.8, HBA 8, HBD 0, PSA 62.97, QED 0.36
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(-c3csnn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: DPEPLUFCOTXIJN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 486.65, ALogP 3.89, HBA 9, HBD 0, PSA 75.86, QED 0.39
Compound (SMILES): CCc1[se]c(NC(=O)c2cc(O)c(O)c(O)c2)nc1-c1ccc(O)cc1
InChIKey: DWJGEIZMUAATJY-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 419.3
Compound (SMILES): CCc1[se]c(NC(=O)c2ccc(OC)c(OC)c2)nc1-c1ccc(OC)cc1
InChIKey: VGQVLQMKASRFAZ-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 445.38
Compound (SMILES): CCc1[se]c(NC(=O)c2ccc(Cl)cc2)nc1-c1ccc(O)cc1
InChIKey: LUULMBAYTFJROJ-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 405.74
Compound (SMILES): O=C(NCc1ccc(F)cc1Cl)[C@@H]1CCC(=O)N1C1CCCC1
InChIKey: BRNWIGMTPZPLKS-HNNXBMFYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.81, ALogP 3.03, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCN2CCOCC2)cc1OC
InChIKey: DFJFBWHQNKPAEO-GQCTYLIASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.39, ALogP 1.17, HBA 5, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1ccccc1
InChIKey: HJAZRKUIRXMZFE-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 399.4, ALogP 2.11, HBA 6, HBD 2, PSA 119, QED 0.59
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCC(F)C3)cc2c1=O
InChIKey: ZXBFKHOUDKYVCW-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.02, ALogP 4.15, HBA 6, HBD 1, PSA 67.98, QED 0.45
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCC(C(F)(F)F)C3)cc2c1=O
InChIKey: PXNZIFGWTMVXEB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 539, ALogP 4.6, HBA 6, HBD 1, PSA 67.98, QED 0.4
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCC(C(F)(F)F)CC3)cc2c1=O
InChIKey: JSTQVCWTXLCWJR-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 553.03, ALogP 4.99, HBA 6, HBD 1, PSA 67.98, QED 0.38
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCN4CCC[C@H]4C3)cc2c1=O
InChIKey: HUSBPZVSDQYUSW-QHCPKHFHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 526.08, ALogP 3.49, HBA 7, HBD 1, PSA 71.22, QED 0.43
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccccc4O)ccc32)cc1C(=O)NCCN1CCCCO1
InChIKey: HBGJAZGQNPSQLB-KQWNVCNZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 536.49
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccccc4O)ccc32)cc1C(=O)NCCCn1ccnc1
InChIKey: NBFRNSANKPXGRW-HAHDFKILSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 531.47
Compound (SMILES): C1=C(N2CCNCC2)c2nccn2Cc2ccccc21
InChIKey: NSRMKMSTPLJNHM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 266.35, ALogP 1.65, HBA 4, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): O=C(O)CCN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1
InChIKey: VXQLVBTWUUQZBI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.41, ALogP 1.84, HBA 5, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: VVGXLRREHSRFOF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.47, ALogP 2.47, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: IQRMVTJGHIVQST-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 497.43, ALogP 5, HBA 6, HBD 2, PSA 74.56, QED 0.32
Compound (SMILES): CC(C)(N)CNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: LYSLJQBLXRYAFZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 483.4, ALogP 4.78, HBA 6, HBD 3, PSA 97.34, QED 0.35
Compound (SMILES): O=C(NCCNc1ccccc1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: HUUMSFHHVAEWTP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.45, ALogP 6.16, HBA 6, HBD 3, PSA 83.35, QED 0.2
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: LRTVAHMMILMPNA-IBGZPJMESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 495.41, ALogP 4.8, HBA 6, HBD 3, PSA 83.35, QED 0.34
Compound (SMILES): C/C(NNC(=S)c1ccc(C(=O)O)cc1)=C1/C(=O)N(c2ccc(C)c(C)c2)c2ccccc21
InChIKey: IAFOKAKCLGXBMO-QJOMJCCJSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human recombinant TPO receptor expressed in mouse BaF3 cells after 24 hrs
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.56, ALogP 4.88, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): N[C@H]1CC[C@H](C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIKey: WHXKGHDWNQPZNP-HOMQSWHASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 319.79, ALogP 2.64, HBA 3, HBD 3, PSA 87.98, QED 0.79
Compound (SMILES): N[C@H]1CC[C@@H](C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIKey: WHXKGHDWNQPZNP-JGZJWPJOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 319.79, ALogP 2.64, HBA 3, HBD 3, PSA 87.98, QED 0.79
Compound (SMILES): N[C@@H]1CC[C@H](C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)C1
InChIKey: IHRGTBNHKIUULE-VHSXEESVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 305.77, ALogP 2.25, HBA 3, HBD 3, PSA 87.98, QED 0.79
Compound (SMILES): N[C@H]1CC[C@@H](C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)C1
InChIKey: IHRGTBNHKIUULE-ZJUUUORDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 305.77, ALogP 2.25, HBA 3, HBD 3, PSA 87.98, QED 0.79
Compound (SMILES): CN(C)[C@H]1CC[C@@H](C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIKey: NNVCTYITXVLTHU-BJHJDKERSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.85, ALogP 3.24, HBA 3, HBD 2, PSA 65.2, QED 0.9
Compound (SMILES): O=C(N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(Cc2ccncc2)CC1
InChIKey: FXVMTVXKBPDIKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.52, ALogP 2.3, HBA 5, HBD 1, PSA 77.47, QED 0.71
Compound (SMILES): CCn1nnc(-c2sc(NC(=O)Cc3ccc(OC)c(OC)c3)nc2-c2ccccc2)n1
InChIKey: SZZOCASQZRDVMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 450.52, ALogP 3.68, HBA 9, HBD 1, PSA 104.05, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(OC4CCCC4)cc3)NC(=O)NC1=O)C2
InChIKey: NIDIGSMSQOBKBC-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.48, ALogP 2.71, HBA 5, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(Cn3cccn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: XZALYZZHWXOXQO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 482.64, ALogP 3.62, HBA 8, HBD 0, PSA 67.9, QED 0.38
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(-c3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: AJZCGKROIWRVES-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 479.63, ALogP 4.43, HBA 7, HBD 0, PSA 62.97, QED 0.39
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(Oc3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: TWZYVGSVLWFPII-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 495.63, ALogP 4.56, HBA 8, HBD 0, PSA 72.2, QED 0.35
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(Oc3ncccn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: ACYKVZCVPYZMEC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.62, ALogP 3.95, HBA 9, HBD 0, PSA 85.09, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccc(OC)c(OC)c3)[se]c2Cc2ccccc2)cc1
InChIKey: SAVSBWKMCAWGHI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 507.45
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)c(Cc2ccccc2)[se]1)c1ccc(O)c(O)c1
InChIKey: ZPAIWZBNHDULPF-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 465.37
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)[se]c2Cc2ccccc2)cc1
InChIKey: OIUGFJBBIJXHFW-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 492.39
Compound (SMILES): O=C(NCc1ccc(F)cc1Cl)[C@@H]1CCC(=O)N1c1ccccc1
InChIKey: JNSRNGGEURVOEO-INIZCTEOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.79, ALogP 3.29, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CN(C(=O)c1cc(Cl)c(=O)n(Cc2c(Cl)cccc2Cl)c1)c1ccccc1
InChIKey: ARGQRQILNLOQOL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 421.71, ALogP 5.13, HBA 3, HBD 0, PSA 42.31, QED 0.59
Compound (SMILES): CC(C)N1C(=O)CCC1C(=O)NCc1ccc(F)cc1Cl
InChIKey: JBPACZXKPFNNDS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 312.77, ALogP 2.49, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)N1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: JBPACZXKPFNNDS-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.77, ALogP 2.49, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C1CC[C@@H](C(=O)NCc2ccc(F)cc2Cl)N1
InChIKey: IJYCXCPZIGUWPN-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 270.69, ALogP 1.37, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: DDLHBLMVTLIPLW-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.72, ALogP 1.72, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2ccc(-c3ccccc3)cc2)n1
InChIKey: KNERKZOFGJZSHK-NQIIRXRSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 3.54, HBA 4, HBD 2, PSA 60.17, QED 0.74
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccccc3)c2)n1
InChIKey: MKBQBMWQPUXDQQ-IERDGZPVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.45, ALogP 3.67, HBA 5, HBD 2, PSA 69.4, QED 0.7
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccc(F)cc3)c2)n1
InChIKey: YWYRKJCEZJWFPJ-VFNWGFHPSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 379.44, ALogP 3.8, HBA 5, HBD 2, PSA 69.4, QED 0.68
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccc(Cl)cc3)c2)n1
InChIKey: RHENUISGQBPBKE-VFNWGFHPSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 395.89, ALogP 4.32, HBA 5, HBD 2, PSA 69.4, QED 0.65
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCCc1ccccc1
InChIKey: HNLBQZLEPMCNMV-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.45, ALogP 2.89, HBA 6, HBD 2, PSA 119, QED 0.5
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)COc1ccccc1
InChIKey: XWJDJABYLDVMSA-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.4, ALogP 1.95, HBA 7, HBD 2, PSA 128.23, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CSc1ccccc1
InChIKey: XBIYQYQBXWRHMD-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.47, ALogP 2.66, HBA 7, HBD 2, PSA 119, QED 0.41
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CNc1ccccc1
InChIKey: KNSDJZVNRLBSIW-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 414.41, ALogP 1.98, HBA 7, HBD 3, PSA 131.03, QED 0.48
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCN4CCC[C@@H]4C3)cc2c1=O
InChIKey: HUSBPZVSDQYUSW-HSZRJFAPSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.08, ALogP 3.49, HBA 7, HBD 1, PSA 71.22, QED 0.43
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OC3CCNCC3)cc2c1=O
InChIKey: LQWURXMNUIHWBJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.95, ALogP 3.08, HBA 6, HBD 2, PSA 76.77, QED 0.61
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OC3CCN(C)CC3)cc2c1=O
InChIKey: HLOGWDXTOBAMLM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.97, ALogP 3.42, HBA 6, HBD 1, PSA 67.98, QED 0.62
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OC3CCN(C(C)C)CC3)cc2c1=O
InChIKey: XGNIGFXFSQOEEN-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 485.03, ALogP 4.2, HBA 6, HBD 1, PSA 67.98, QED 0.55
Compound (SMILES): CC(C)(CN1CCCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: MCEBFAPNLMTKDG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.49, ALogP 2.86, HBA 5, HBD 1, PSA 61.6, QED 0.88
Compound (SMILES): CC1CN(C2=Cc3ccccc3Cn3ccnc32)CC(C)N1CCC(=O)O
InChIKey: ZXFALDNPMLUADA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.47, ALogP 2.61, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): C=C(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: FSQHSKMGRAIYLO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 350.42, ALogP 2, HBA 5, HBD 1, PSA 61.6, QED 0.85
Compound (SMILES): O=C(O)C1CC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)C1
InChIKey: MEWLTRGECZFZDU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells by FLPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 364.45, ALogP 2.22, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): O=C(NC[C@@H]1CCNC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: XAKZMKSADSFGLY-QGZVFWFLSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.41, ALogP 4.65, HBA 6, HBD 3, PSA 83.35, QED 0.35
Compound (SMILES): O=C(NCC1CCNCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: HAQTYQFMTMYMGX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 509.44, ALogP 5.04, HBA 6, HBD 3, PSA 83.35, QED 0.33
Compound (SMILES): O=C(NC1CCNC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: ZVTZFKMWQGHVAW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 481.39, ALogP 4.41, HBA 6, HBD 3, PSA 83.35, QED 0.38
Compound (SMILES): O=C(NC1CCNCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: OHLJPJHMYOZZOL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 495.41, ALogP 4.8, HBA 6, HBD 3, PSA 83.35, QED 0.36
Compound (SMILES): C/C(NNC(=S)c1ccc(C(=O)O)cc1)=C1/C(=O)N(c2ccc3c(c2)CCC3)c2ccccc21
InChIKey: FNCHCRHTQRNBTI-JLPGSUDCSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human recombinant TPO receptor expressed in mouse BaF3 cells after 24 hrs
Measurement: EC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 469.57, ALogP 4.75, HBA 4, HBD 3, PSA 81.67, QED 0.28
Compound (SMILES): C/C(NNC(=S)c1ccc(C(=O)O)cc1)=C1/C(=O)N(c2ccc(C)cc2)c2ccc(F)cc21
InChIKey: KVPIGWRUSNHUFQ-JCMHNJIXSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human recombinant TPO receptor expressed in mouse BaF3 cells after 24 hrs
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 461.52, ALogP 4.71, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): C/C(NNC(=S)c1ccc(C(=O)O)cc1)=C1/C(=O)N(c2ccc(C)c(C)c2)c2ccc(F)cc21
InChIKey: JVSJSQVZRRLKEV-KQWNVCNZSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human recombinant TPO receptor expressed in mouse BaF3 cells after 24 hrs
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 475.55, ALogP 5.02, HBA 4, HBD 3, PSA 81.67, QED 0.27
Compound (SMILES): C/C(NNC(=S)c1ccc(C(=O)O)cc1)=C1/C(=O)N(c2ccc3c(c2)CCC3)c2ccc(F)cc21
InChIKey: DQZHCNKUYUSJII-IWIPYMOSSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human recombinant TPO receptor expressed in mouse BaF3 cells after 24 hrs
Measurement: EC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.56, ALogP 4.89, HBA 4, HBD 3, PSA 81.67, QED 0.27
Compound (SMILES): Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: MZTTZMXOZUZREU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 433.56, ALogP 2.81, HBA 6, HBD 0, PSA 63.37, QED 0.63
Compound (SMILES): CC(C)Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21
InChIKey: HFUSFQGTWBGKDU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.64, ALogP 3.93, HBA 6, HBD 0, PSA 63.37, QED 0.54
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCO)c3ccccc32)CC1
InChIKey: WGQSWRLDQGXUQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 463.58, ALogP 2.27, HBA 7, HBD 1, PSA 83.6, QED 0.61