lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: RCFYVQKZSZFPBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.54, ALogP 6.74, HBA 7, HBD 1, PSA 87.11, QED 0.24
Compound (SMILES): CCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: QRABYFHSKVYFQH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.56, ALogP 7.13, HBA 7, HBD 1, PSA 87.11, QED 0.21
Compound (SMILES): CCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: SPJGDMFEODKEDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.59, ALogP 7.52, HBA 7, HBD 1, PSA 87.11, QED 0.19
Compound (SMILES): CCCc1ccc(-c2oc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2cnc(OC)nc2)cc1
InChIKey: LXWVGOVRRHPVKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.53, ALogP 5.11, HBA 8, HBD 1, PSA 116.8, QED 0.31
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: NWEIPABWNQPRCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAp70 after 1 hr
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503.49, ALogP 6.07, HBA 6, HBD 3, PSA 96.24, QED 0.26
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CN2C[C@@H](O)[C@@H](O)[C@H]12
InChIKey: KSWHMQGAWBUNLD-XAZAIFFQSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 205.21, ALogP -3.51, HBA 6, HBD 5, PSA 104.39, QED 0.28
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)[C@H](O)CN2[C@H](O)C[C@H]1O
InChIKey: HHLGVTQXFOVXKK-CVBHLRHXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 205.21, ALogP -3.16, HBA 6, HBD 5, PSA 104.39, QED 0.29
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1F
InChIKey: FFUATTBAGBGJMR-ONGXEEELSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.39, ALogP 0.94, HBA 8, HBD 2, PSA 150.22, QED 0.56
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3)C2)cc1F
InChIKey: FPBMCZXBNNWRRZ-QWRGUYRKSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 352.39, ALogP 1.04, HBA 6, HBD 2, PSA 107.08, QED 0.85
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)cc1F
InChIKey: IYZAUDYNOFCLEW-QWRGUYRKSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 431.29, ALogP 1.8, HBA 6, HBD 2, PSA 107.08, QED 0.77
Compound (SMILES): N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(F)cccc5F)c4n3)c2c1
InChIKey: MDEJMNFUZCWVBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.35, ALogP 2.66, HBA 7, HBD 1, PSA 105.18, QED 0.5
Compound (SMILES): N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(Cl)cccc5Cl)c4n3)c2c1
InChIKey: GLGROCMJDUBCIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 436.26, ALogP 3.69, HBA 7, HBD 1, PSA 105.18, QED 0.46
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccccc21
InChIKey: IYQNSOWQLSAIBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 384.4, ALogP 2.83, HBA 7, HBD 1, PSA 90.62, QED 0.51
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2cccc(F)c21
InChIKey: GWIYWVOOKZDFBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): Cc1cccc(C)c1CNc1ncnc2c(C)c(C)[nH]c12
InChIKey: MTYYVNZCZPYFBV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 280.38, ALogP 3.8, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1cccc2c1nc(C)n2C
InChIKey: BCTONXHZFGFJIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 279.39, ALogP 4.11, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c1nc(C)n2C
InChIKey: RFFMAFBDIYXZRC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 280.38, ALogP 3.51, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c1cc(C)n2C
InChIKey: GQQOBKGSKQCRQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 279.39, ALogP 4.11, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1
InChIKey: DBHCVYPQRZQCEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.51, ALogP 4.41, HBA 8, HBD 3, PSA 123.64, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: NHVGQRASKRTWLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 583.58, ALogP 6.21, HBA 9, HBD 3, PSA 128.57, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCCN(C)C)ncn3)c2)c1
InChIKey: BDUYLUFNRITWFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 548.7, ALogP 6.18, HBA 8, HBD 3, PSA 100, QED 0.17
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: MFMWEMNCORMIPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 576.75, ALogP 6.96, HBA 8, HBD 3, PSA 100, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: BLOGCIUNNJYXBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 575.72, ALogP 5.09, HBA 9, HBD 3, PSA 103.24, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: QXIYOGPRUCDNIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 589.75, ALogP 5.48, HBA 9, HBD 3, PSA 103.24, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCCN(C)C)ncn1
InChIKey: RCFMYOVNMVCRHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 602.67, ALogP 6.89, HBA 8, HBD 3, PSA 100, QED 0.14
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: NITOVUIHLVISSN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 630.72, ALogP 7.67, HBA 8, HBD 3, PSA 100, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCN2CCN(C)CC2)ncn1
InChIKey: VKGKEHUDLZDBMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 629.69, ALogP 5.8, HBA 9, HBD 3, PSA 103.24, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCCN2CCN(C)CC2)ncn1
InChIKey: YGTYIGUWQYTZMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 643.72, ALogP 6.19, HBA 9, HBD 3, PSA 103.24, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCC#N)ncn1
InChIKey: YXYHBHJWEGGSMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 556.55, ALogP 6.46, HBA 8, HBD 3, PSA 120.55, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(N)c1C
InChIKey: QQWZHMYUROBWLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 517.52, ALogP 6.03, HBA 7, HBD 3, PSA 110.75, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1ncnc(NCCCN2CCN(C)CC2)n1
InChIKey: BCNXUFFSRWFFQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 644.71, ALogP 5.58, HBA 10, HBD 3, PSA 116.13, QED 0.17
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)[nH]c2cnnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: JROJOBDTYUBCFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by HTRF assay
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 522.01, ALogP 3.7, HBA 8, HBD 3, PSA 117.29, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]c(C)c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: NURBYSCFSBBMLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by HTRF assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.89, ALogP 5.56, HBA 6, HBD 2, PSA 89.13, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1
InChIKey: QDGJXOSRDOUWFQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by HTRF assay
Measurement: IC50 = 77220 nM (pChEMBL 4.110000133514404)
Descriptors: MW 511, ALogP 5.14, HBA 6, HBD 3, PSA 95.17, QED 0.26
Compound (SMILES): O=C(NCCN1CCCC1)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1
InChIKey: SJCQYTOHJMCKJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by HTRF assay
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 508.99, ALogP 4.9, HBA 6, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccccc3-c3ccccc3)CC2)c2ccccc21
InChIKey: NLYVZLTWGVINDD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.57, ALogP 4.05, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): CNC(=O)CN1C(=O)OC2(CCN(C3CCC(C(C)C)CC3)CC2)c2ccccc21
InChIKey: XSGGRILSKJJOSZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 413.56, ALogP 3.9, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)cc1F
InChIKey: YOOUBZAMNALQIB-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.49, ALogP 2.7, HBA 6, HBD 2, PSA 107.08, QED 0.65
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(Br)c3)C2)cc1F
InChIKey: ATZVSSYRFNGGBF-QWRGUYRKSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.29, ALogP 1.8, HBA 6, HBD 2, PSA 107.08, QED 0.77
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccccc4)c3)C2)cc1F
InChIKey: ZQXQPHLWVVDDHH-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.49, ALogP 2.7, HBA 6, HBD 2, PSA 107.08, QED 0.65
Compound (SMILES): Cc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: VLPDMKHOWRSZAI-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.52, ALogP 3.01, HBA 6, HBD 2, PSA 107.08, QED 0.63
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccc(F)cc21
InChIKey: MRYVGOHMJFCIFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2ccc(Cl)cc21
InChIKey: UEMPIQREYQXXPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.84, ALogP 3.48, HBA 7, HBD 1, PSA 90.62, QED 0.47
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2cc(F)ccc21
InChIKey: AWYBUVIAIMRQPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2c(F)cccc21
InChIKey: HADOQYZZUATJAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)[C@@H](c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3c(CC=C(C)C)c(OC)c(O)cc3oc12)[C@H](C(C)(C)O)O4
InChIKey: TXRIJCKIVJGAAY-OBVMIHPSSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of p50 after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 834.92, ALogP 8.94, HBA 13, HBD 6, PSA 209.49, QED 0.06
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c(C)c(C)[nH]c12
InChIKey: YIIXUMVWJVOYNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.39, ALogP 4.41, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: FSKFPVLPFLJRQB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(C)cc5)nc(-c5ccc(C)cc5)c4)CC3)CC2)CC1
InChIKey: YZIRPGUREXXEJC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 607.8, ALogP 5.04, HBA 5, HBD 0, PSA 77.06, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: WXEYWIXOJDRUIB-ZZXKWVIFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.64, ALogP 4.59, HBA 6, HBD 2, PSA 105.12, QED 0.39
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc2[nH]ccc12
InChIKey: SONJXLIPDOXRGA-QPJJXVBHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 483.6, ALogP 5.44, HBA 5, HBD 2, PSA 101.88, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc2[nH]ccc12
InChIKey: YXVARNRQCDABTC-VMPITWQZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.62, ALogP 5.83, HBA 5, HBD 2, PSA 101.88, QED 0.35
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
InChIKey: GTTBEUCJPZQMDZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by HTRF assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)C1=O
InChIKey: VAFKCMXVSAMWJK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.61, ALogP 3.85, HBA 3, HBD 1, PSA 55.89, QED 0.78
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC(C(C)C)CC3)CC2)C1=O
InChIKey: RPOIPEFQICFLBC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 424.59, ALogP 3.28, HBA 4, HBD 1, PSA 65.01, QED 0.79
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: WHQPFMYEHBORQQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.66, ALogP 2.98, HBA 4, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: DJCHJXJTDJZMOI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 448.63, ALogP 2.98, HBA 4, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: RKUGIPMGXVVHQX-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.52, ALogP 2.71, HBA 7, HBD 2, PSA 116.31, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: KELPRHDOHKXRLA-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 453.5, ALogP 2.58, HBA 7, HBD 2, PSA 130.87, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: LUFDUNYLGXDSLZ-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.58, ALogP 2.11, HBA 8, HBD 2, PSA 141.22, QED 0.52
Compound (SMILES): NC(=O)c1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: NCDSPSIXGBHJMZ-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 471.51, ALogP 1.8, HBA 7, HBD 3, PSA 150.17, QED 0.5
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2c(Cl)cccc21
InChIKey: BYARLSXPYJDUIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 418.84, ALogP 3.48, HBA 7, HBD 1, PSA 90.62, QED 0.47
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIKey: HADOQYZZUATJAT-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2c(F)cccc21
InChIKey: HADOQYZZUATJAT-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIKey: FPMUSEUHKXRVCM-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 436.83, ALogP 3.62, HBA 7, HBD 1, PSA 90.62, QED 0.46
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)[nH]c12
InChIKey: FGLOYVLTOMTFMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.47, ALogP 4.56, HBA 4, HBD 2, PSA 62.71, QED 0.55
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-c2ccccc2)cc2c(C)c(C)[nH]c12
InChIKey: ZTYNKXLNXRQPMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 355.49, ALogP 6.08, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCCC2=O)cc2c(C)c(C)[nH]c12
InChIKey: SZPJAZAOTADHKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.48, ALogP 4.54, HBA 3, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)[nH]c12
InChIKey: UMIBNFDCUFYJCB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 378.48, ALogP 3.77, HBA 4, HBD 2, PSA 70.25, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-c2cccc(=O)[nH]2)cc2c(C)c(C)[nH]c12
InChIKey: QEHHTVFVEDPISA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.47, ALogP 4.76, HBA 3, HBD 3, PSA 73.57, QED 0.48
Compound (SMILES): Cc1cc(C)cc(OCC2CNC(=O)O2)c1
InChIKey: IMWZZHHPURKASS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.26, ALogP 1.79, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)NNc1nncc2ccccc12
InChIKey: WGZDBVOTUVNQFP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.24, ALogP 1.7, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(N)(=O)=O)cc2)ccc2[nH]ccc12
InChIKey: BTFQHCKJTLZZRE-GORDUTHDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.51, ALogP 4.3, HBA 5, HBD 3, PSA 124.66, QED 0.44
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N(C)C)cc2)ccc2[nH]ccc12
InChIKey: OOLJOHRMOKSYKO-QPJJXVBHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.56, ALogP 4.91, HBA 5, HBD 2, PSA 101.88, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: WIMTWVOAYCSJHC-RMKNXTFCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 485.61, ALogP 5.69, HBA 5, HBD 2, PSA 101.88, QED 0.33
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: MCHMAFDKRZTSDC-RMKNXTFCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 513.67, ALogP 6.47, HBA 5, HBD 2, PSA 101.88, QED 0.25
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIKey: MZBCWMLDVRAXQY-SANMLTNESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum by Ellman method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 531.74, ALogP 5.2, HBA 6, HBD 2, PSA 96.97, QED 0.24
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OCc1ccccc1
InChIKey: MHODVJVESFLWQL-PMERELPUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum by Ellman method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 565.76, ALogP 5.6, HBA 6, HBD 2, PSA 96.97, QED 0.19
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)Cc1cc2ccc(Cl)cc2s1
InChIKey: IZQYFZRXSFVMFI-HKBQPEDESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum by Ellman method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 640.29, ALogP 6.9, HBA 6, HBD 2, PSA 87.74, QED 0.12
Compound (SMILES): CNC(=O)CN1C(=O)OC2(CCN(C3CCCCCCCCC3)CC2)c2ccccc21
InChIKey: WCIVSVZBQLCKAD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.59, ALogP 4.57, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCCCCCCCC3)CC2)C1=O
InChIKey: ZGRPBBKULOZLTJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 438.62, ALogP 3.95, HBA 4, HBD 1, PSA 65.01, QED 0.77
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCCCCCCCC3)CC2)S1(=O)=O
InChIKey: RZDUOQROGWWVSU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 476.69, ALogP 3.66, HBA 4, HBD 1, PSA 72.96, QED 0.72
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCCCCCCCC3)CC2)S1(=O)=O
InChIKey: DWNXBBYXVSGXIV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 462.66, ALogP 3.66, HBA 4, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)N1CCCC1
InChIKey: NDLZMZLRTHDNSQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 407.54, ALogP 3.1, HBA 6, HBD 0, PSA 52.57, QED 0.67
Compound (SMILES): Nc1nc(Oc2cc(-c3cc4ccccc4s3)ncn2)ncc1F
InChIKey: DBAZFEKNAWXRSM-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 339.36, ALogP 3.66, HBA 7, HBD 1, PSA 86.81, QED 0.61
Compound (SMILES): Nc1nc(OC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F
InChIKey: GYKYTDOMNQHWOH-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.49, ALogP 3.92, HBA 8, HBD 1, PSA 90.05, QED 0.53
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)C2)cc1F
InChIKey: VGVCDGXBXHTDJZ-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.93, ALogP 3.36, HBA 6, HBD 2, PSA 107.08, QED 0.6
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4cccc(Cl)c4)c3)C2)cc1F
InChIKey: IHSZQDSRVOGZDF-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 462.93, ALogP 3.36, HBA 6, HBD 2, PSA 107.08, QED 0.6
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccccc4Cl)c3)C2)cc1F
InChIKey: ZXBBDLDHAJNKPB-GJZGRUSLSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.93, ALogP 3.36, HBA 6, HBD 2, PSA 107.08, QED 0.6
Compound (SMILES): N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1
InChIKey: XJWGKOBGZZIMAU-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.4, ALogP 2.84, HBA 8, HBD 1, PSA 114.41, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CESQEGKZVXLYKV-JPVZDGGYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 304.82, ALogP 4.47, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCNC2=O)cc2c(C)c(C)[nH]c12
InChIKey: XIHFOOAKDQNZGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.47, ALogP 3.94, HBA 3, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21
InChIKey: JHGFMOUZDYZILF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 400.53, ALogP 5.05, HBA 5, HBD 1, PSA 51.85, QED 0.51
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12
InChIKey: MONVGMXMCOSOEW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 416.53, ALogP 4.03, HBA 6, HBD 2, PSA 72.08, QED 0.5
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)n(CCO)c12
InChIKey: XXODNTBQCNWAAG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 422.53, ALogP 3.24, HBA 6, HBD 2, PSA 79.62, QED 0.64
Compound (SMILES): COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC
InChIKey: HMCCXLBXIJMERM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.49, ALogP 3.12, HBA 8, HBD 3, PSA 127.35, QED 0.46
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: LYKXFKUSOXETGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N(C(C)C)C(C)C)cc2)ccc2[nH]ccc12
InChIKey: RLQRUADFPRQJMI-RMKNXTFCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 513.67, ALogP 6.46, HBA 5, HBD 2, PSA 101.88, QED 0.28
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCCC3)c2)ccc2[nH]ccc12
InChIKey: XPKKUXKJOCVNEJ-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.6, ALogP 5.44, HBA 5, HBD 2, PSA 101.88, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc2[nH]ccc12
InChIKey: UDPITYZQIVOTOD-CMDGGOBGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 497.62, ALogP 5.83, HBA 5, HBD 2, PSA 101.88, QED 0.35
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIKey: XFEJPTLRXOZZDA-LJAQVGFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum by Ellman method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 535.73, ALogP 5.11, HBA 5, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cccs1
InChIKey: OCZMNYKUZZMGJF-SANMLTNESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum by Ellman method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 541.76, ALogP 5.17, HBA 6, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1
InChIKey: RRISCGLVYBLGLP-SANMLTNESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum by Ellman method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 620.65, ALogP 5.93, HBA 6, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccccc2s1
InChIKey: SDWSXUZGRDKRFJ-LJAQVGFWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum by Ellman method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 591.82, ALogP 6.32, HBA 6, HBD 2, PSA 87.74, QED 0.15
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2cccnc2s1
InChIKey: QRZGIZWNQIUSQZ-NDEPHWFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum by Ellman method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 592.81, ALogP 5.72, HBA 7, HBD 2, PSA 100.63, QED 0.16
Compound (SMILES): CNC(=O)CN1C(=O)OC2(CCN(C3CCCCCC3)CC2)c2ccccc21
InChIKey: VSWRFLHZJLIZDC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2152 nM (pChEMBL 5.670000076293945)
Descriptors: MW 385.51, ALogP 3.4, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCCCCC3)CC2)S1(=O)=O
InChIKey: RNFVATSQPZCTFL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.58, ALogP 2.49, HBA 4, HBD 1, PSA 72.96, QED 0.76
Compound (SMILES): CNC(=O)CN1C(=O)OC2(CCN(C3CCC(C(C)(C)C)CC3)CC2)c2ccccc21
InChIKey: QADYXKXNIZNKPA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 427.59, ALogP 4.29, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): Nc1nc(OCC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F
InChIKey: JAKWEFDLDCSRSS-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.52, ALogP 4.17, HBA 8, HBD 1, PSA 90.05, QED 0.5
Compound (SMILES): Nc1nc(OCCC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F
InChIKey: KZTOEDJNXONIBZ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.54, ALogP 4.56, HBA 8, HBD 1, PSA 90.05, QED 0.46
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4ccccc4)ncn3)CC2)ncc1F
InChIKey: UVYXGIKORJAKAT-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.4, ALogP 2.83, HBA 8, HBD 1, PSA 99.28, QED 0.72
Compound (SMILES): COc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1
InChIKey: JGIUHGMJISMBTR-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.43, ALogP 2.84, HBA 9, HBD 1, PSA 108.51, QED 0.65
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccc(Cl)cc4Cl)c3)C2)cc1F
InChIKey: CXONDOYQLVPDIL-GJZGRUSLSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 497.38, ALogP 4.01, HBA 6, HBD 2, PSA 107.08, QED 0.55
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(S(=O)(=O)N[C@H]2CC[C@H](n3cc(F)c(N)nc3=O)C2)c1
InChIKey: GOKHHUNCZRYXHH-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.96, ALogP 3.67, HBA 6, HBD 2, PSA 107.08, QED 0.58
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cccc(-c4ccccc4)c3)C2)cc1F
InChIKey: KUUSOUUWMBPQFS-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.43, ALogP 3.16, HBA 5, HBD 2, PSA 90.01, QED 0.71
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: ZBDLFZBNSAEVKE-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of deoxycytidine kinase-mediated arabinoside C-induced cytotoxicity
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.46, ALogP 3.16, HBA 6, HBD 2, PSA 99.24, QED 0.66
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)n1
InChIKey: WWVZNRRDWRTNIA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.44, ALogP 4.05, HBA 6, HBD 1, PSA 73.92, QED 0.58
Compound (SMILES): c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: MSSYXOZHEIUOHK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 333.42, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21
InChIKey: AWDJPCNXSYKBPU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 412.54, ALogP 5.22, HBA 5, HBD 1, PSA 51.85, QED 0.44
Compound (SMILES): CCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: RSHJCGZZSGNBHO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: RSHJCGZZSGNBHO-SECBINFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC[C@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: RSHJCGZZSGNBHO-VIFPVBQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: SBNMGPFYHROSKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 239.32, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.72