lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2c(cc13)OCN(Cc1ccccc1)C2
InChIKey: HVKOBAHQAQCNNS-GGBSJPMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.56, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): O/N=C\c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: UMKNDEDREMEMFE-BBYGMBFDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 354.49, ALogP 4.06, HBA 4, HBD 2, PSA 56.06, QED 0.49
Compound (SMILES): CN1CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-DENIHFKCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CN1CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-SIKLNZKXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): Ic1ccc(CN(Cc2ccc(I)cc2)c2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: KDCJWNPHQQJZSG-RRKBCBNCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 742.53, ALogP 8.96, HBA 2, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): O=C(Nc1ccc(I)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: XLBQUYHGILHFJF-VXQMPNGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 542.46, ALogP 6.37, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): O=C(Nc1ccc(I)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: WEVXIPWDOXZIKE-DKRHUIDYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 556.49, ALogP 6.76, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): c1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: CDLAPAAACNSKLQ-WYMJOSIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 386.58, ALogP 5.77, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NC(=O)Nc2ccccc2)cc13
InChIKey: CVZRQQXQPKBKNJ-BGWNEDDSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.52, ALogP 5.02, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): NCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BVZDPPQQURIBAR-CZTZKLFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.51, ALogP 3.71, HBA 3, HBD 2, PSA 49.49, QED 0.88
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)cc1
InChIKey: OTFRCXFNVJKZID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): CN1CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1
InChIKey: GTXZQPRWWKNJQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 317.43, ALogP 5.23, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1CCCC1c1ccc(C(c2ccccc2)C2CCCCC2)o1
InChIKey: WHZBQLWHOPDIPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.48, ALogP 5.76, HBA 2, HBD 0, PSA 16.38, QED 0.71
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-WCRWPNQISA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: GYFKBVBCLVBDJM-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 429.48, ALogP 5.88, HBA 5, HBD 2, PSA 102.09, QED 0.31
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: RYCUVZMYBSSMAE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 382.89, ALogP 5.78, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): Ic1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: JVNZGKUQEQMIMB-WYMJOSIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.48, ALogP 6.37, HBA 2, HBD 1, PSA 15.27, QED 0.47
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-KFWGXXPESA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)cc1
InChIKey: FWZRHQBGQFAXCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.48, ALogP 5.43, HBA 3, HBD 2, PSA 58.95, QED 0.65
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: PPVICXFDCXSVFQ-WYMJOSIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 402.58, ALogP 5.91, HBA 3, HBD 1, PSA 24.5, QED 0.67
Compound (SMILES): CCCNCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: XCNXSKUANFFFIK-QQKQFIJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.59, ALogP 4.75, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): Oc1cc2c(cc1CNCCCCNCc1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: JFWLIVYAAPGDQO-PRSLZFPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 735.11, ALogP 8.47, HBA 6, HBD 4, PSA 71, QED 0.15
Compound (SMILES): Oc1cc2c(cc1CNCCCCCCNCc1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: RCNZFMKUXIDYPD-UBHOSDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 763.17, ALogP 9.25, HBA 6, HBD 4, PSA 71, QED 0.14
Compound (SMILES): Oc1cc2c(cc1CNCCCCCCCCNCc1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: VUWAZZFVFHGBNI-SPKNWQAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 791.22, ALogP 10.03, HBA 6, HBD 4, PSA 71, QED 0.12
Compound (SMILES): CCN(CCCCN(CC)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: DXDXYVBOUAWOII-SPKNWQAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 791.22, ALogP 9.94, HBA 6, HBD 2, PSA 53.42, QED 0.18
Compound (SMILES): CCN(CCCCCCN(CC)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RLDRTROZMJATIA-NTASORKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 819.28, ALogP 10.72, HBA 6, HBD 2, PSA 53.42, QED 0.16
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)cc1
InChIKey: NTLVXUKPLVSAJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O
InChIKey: RQVKVJIRFKVPBF-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to MAPK14 (unknown origin) by fluorescence imaging/AlphaLISA based thermal shit assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.57, ALogP 4.64, HBA 6, HBD 2, PSA 85.83, QED 0.37
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1.[I-]
InChIKey: KVJBFFFRSBLVFJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 348.47, ALogP 4.48, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): O=C(O)Cc1cs/c(=N\C(=O)S(=O)(=O)c2ccc3ccccc3c2)n1O
InChIKey: UIGUSOLCYULKAM-ICFOKQHNSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 at 293K temperature by solvent relaxation technique
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.41, ALogP 2.06, HBA 7, HBD 2, PSA 126.03, QED 0.66
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1
InChIKey: SOZJMQJCCKPSJW-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 415.47, ALogP 4.98, HBA 5, HBD 3, PSA 78.94, QED 0.41
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(C)CC3)nc2c1
InChIKey: JKXMHWLJTNPRNY-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 484.58, ALogP 4.69, HBA 6, HBD 2, PSA 73.39, QED 0.41
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: XXEUCGGVUVJTEB-BAQGIRSFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant N-terminally 6X-His-tagged SIRT2 after 4 hrs in presence of NAD+ by fluorescent deacetylase assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.94, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: ZYOHPRMTOCMZRK-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): Brc1cc2c(cc1[C@@H]1Nc3ccccc3[C@@H]3C=CC[C@@H]31)OCO2
InChIKey: YOLTZIVRJAPVPH-MJLGCCKJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta receptor in COS7 cells by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.25, ALogP 5, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: BNYWBSPWOHMZNE-JTQLQIEISA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-carnitine measured for 60 sec in presence of 2OG and Fe2+ by 1H NMR assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 322.75, ALogP 2.43, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2c(C)cccc2n1
InChIKey: GSIFXTHXPURSBY-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.93, ALogP 5.5, HBA 5, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2c(C)cccc2n1
InChIKey: LLKZNBPLCIOFFO-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.92, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): CC(C)[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: BNYWBSPWOHMZNE-SNVBAGLBSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2-Mn(II) using 12.5% H2O/87.5% D2O MQC spectrometer operated at 500 MHz at 298K temperature
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 322.75, ALogP 2.43, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: WWBNWNFPDKAYDJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.45, ALogP 4.68, HBA 5, HBD 3, PSA 78.94, QED 0.44
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccccc2n1
InChIKey: PIROHBFQHMKAPE-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.89, ALogP 4.58, HBA 6, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccc(C)cc2n1
InChIKey: GXJWTRQQFNHPOC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 432.92, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): CCCN(CCN1CCN(c2cccc3ncccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: JULCETCXZSSJNN-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCOCC3)nc2c1
InChIKey: NBQAGLPJFGLCAC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 471.54, ALogP 4.78, HBA 6, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): CCCN(CCN1CCN(c2ccc3ccccc3c2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: UUXJEWIMBQSYJG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.685 nM (pChEMBL 9.15999984741211)
Descriptors: MW 443.64, ALogP 4.94, HBA 4, HBD 1, PSA 29.95, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SNMHDHJEXUFVCO-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc2n1
InChIKey: KAMBUPZZPWFSKM-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.9, ALogP 5.19, HBA 5, HBD 3, PSA 78.94, QED 0.4
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIKey: YEWKMXVZMMJARV-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.47, ALogP 4.98, HBA 5, HBD 3, PSA 78.94, QED 0.41
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1
InChIKey: UFDQFCNUXSHUFA-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 415.47, ALogP 4.98, HBA 5, HBD 3, PSA 78.94, QED 0.41
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCCCC3)nc2c1
InChIKey: ZAARNDKEWLKRPI-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 469.56, ALogP 5.93, HBA 5, HBD 2, PSA 70.15, QED 0.37
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(I)cc2n1
InChIKey: ZXEOPBBDKXMHKM-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 6815 nM (pChEMBL 5.170000076293945)
Descriptors: MW 541.37, ALogP 5.3, HBA 5, HBD 2, PSA 70.15, QED 0.32
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: WBZRGAFDKQUGFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.62, ALogP 4.33, HBA 5, HBD 1, PSA 42.84, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: HQVGADXQHMROOB-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 476.69, ALogP 4.18, HBA 7, HBD 1, PSA 61.52, QED 0.53
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2n1
InChIKey: CICSICZXJDAQLA-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 2720 nM (pChEMBL 5.565000057220459)
Descriptors: MW 459.55, ALogP 6.2, HBA 5, HBD 3, PSA 78.94, QED 0.27
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C#N)cc2n1
InChIKey: PEHXGTJUEIUPJT-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 440.48, ALogP 4.57, HBA 6, HBD 2, PSA 93.94, QED 0.46
Compound (SMILES): CC(=O)c1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: KGVIKCUJOCKZNT-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2592 nM (pChEMBL 5.590000152587891)
Descriptors: MW 457.51, ALogP 4.9, HBA 6, HBD 2, PSA 87.22, QED 0.38
Compound (SMILES): CCCN(CCN1CCN(c2cccc3ncccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: MMWFSCPVPRCGOG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 444.62, ALogP 4.33, HBA 5, HBD 1, PSA 42.84, QED 0.59
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cccc(C)c2n1
InChIKey: QSUMUOAPGNILCM-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 >= 548 nM (pChEMBL 6.261000156402588)
Descriptors: MW 432.92, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): Nc1nnc(SCc2ccc(Cl)cc2Cl)[nH]1
InChIKey: ZOVIHJUPKVOGKF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.16, ALogP 2.99, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccnc(Cl)c3)cc2)c2ccccc2n1
InChIKey: JIFZTSSDQGCLLR-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.89, ALogP 4.58, HBA 6, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: RGFXAEWWEUXTCN-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 429.5, ALogP 5.01, HBA 5, HBD 2, PSA 70.15, QED 0.45
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCNCC3)nc2c1
InChIKey: XDTNFQZQMHHVRT-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.55, ALogP 4.35, HBA 6, HBD 3, PSA 82.18, QED 0.39
Compound (SMILES): CC(O)c1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: DXXURDUATOXHTG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.53, ALogP 4.75, HBA 6, HBD 3, PSA 90.38, QED 0.37
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C=O)cc2n1
InChIKey: VALDLJHSDBHIOB-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.48, ALogP 4.51, HBA 6, HBD 2, PSA 87.22, QED 0.41
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2
InChIKey: VHSVKVWHYFBIFJ-HKZYLEAXSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Agonist activity at GFP-tagged GPR30 expressed in COS7 cells assessed as half life for increase in intracellular calcium level by spectrofluorimetry
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.28, ALogP 5.21, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): CCCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
InChIKey: HRAUHIORVNXMMW-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.53, ALogP 5.76, HBA 5, HBD 3, PSA 78.94, QED 0.32
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(CO)cc2n1
InChIKey: JXOBVBGRETYJJP-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.5, ALogP 4.19, HBA 6, HBD 3, PSA 90.38, QED 0.4
Compound (SMILES): CN(C)Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: HRJOILGQFVXTGQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 472.57, ALogP 4.76, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): CCCN(CCN1CCN(c2nccc3ccccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: LSHBKBMJDZRGEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.441 nM (pChEMBL 9.359999656677246)
Descriptors: MW 444.62, ALogP 4.33, HBA 5, HBD 1, PSA 42.84, QED 0.59
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCC3)nc2c1
InChIKey: LRLFSSDGEWJOLP-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.51, ALogP 5.15, HBA 5, HBD 2, PSA 70.15, QED 0.43
Compound (SMILES): C=Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: WIKFZOQKGJIUSK-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.51, ALogP 5.34, HBA 5, HBD 2, PSA 70.15, QED 0.41
Compound (SMILES): CCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: NGLYERQRYRDLCH-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.53, ALogP 5.26, HBA 5, HBD 2, PSA 70.15, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCNC(=N)N
InChIKey: ACPMDCNBPZRQGO-FIXSFTCYSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human PACE4 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 659.84, ALogP -1.75, HBA 7, HBD 13, PSA 302.1, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1CCN(C(=N)N)CC1
InChIKey: LEEIZVYTIHJJNF-GNKBHMEESA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human PACE4 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 685.88, ALogP -1.41, HBA 7, HBD 12, PSA 293.31, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YGMAIAXBJLVVLI-KLJDGLGGSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human PACE4 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 678.84, ALogP -0.53, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: QMAXHSLPLMYIPN-YCVJPRETSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human PACE4 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 714.96, ALogP 1.36, HBA 7, HBD 12, PSA 290.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: UXEFAKYOWKPLSZ-ACRUOGEOSA-N
Target: Neuroendocrine convertase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29120
Assay: Inhibition of human PC1/3 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 602.75, ALogP -1.76, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)C1CCc2c(cccc2OC)C1
InChIKey: ZLYZZQJTZBMSMX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 458.65, ALogP 4.63, HBA 5, HBD 0, PSA 31.84, QED 0.49
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c2ccccc2n1
InChIKey: ISTRBVPLLRSCKS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 451.45, ALogP 5.55, HBA 5, HBD 3, PSA 78.94, QED 0.36
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2n1
InChIKey: ITHDRVHVMMIWSS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2274 nM (pChEMBL 5.639999866485596)
Descriptors: MW 417.9, ALogP 5.19, HBA 5, HBD 3, PSA 78.94, QED 0.4
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2c(C)cccc2n1
InChIKey: JSCRFRPIEAQXHA-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 415.47, ALogP 4.98, HBA 5, HBD 3, PSA 78.94, QED 0.41
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cccc(C)c2n1
InChIKey: MHNXYZVWDASRHS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 431.93, ALogP 5.5, HBA 5, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN[C@H](C)C3)nc2c1
InChIKey: MWXNTFWHXGUHAA-LJQANCHMSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 484.58, ALogP 4.74, HBA 6, HBD 3, PSA 82.18, QED 0.37
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2ccccc2n1
InChIKey: BUCKBHOWKWDMMK-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 5641 nM (pChEMBL 5.25)
Descriptors: MW 408.47, ALogP 4.41, HBA 6, HBD 3, PSA 102.73, QED 0.44
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(C)cc3)cc2)c2ccccc2n1
InChIKey: YAZBQMNCOQXTIS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 25158 nM (pChEMBL 4.598999977111816)
Descriptors: MW 397.48, ALogP 4.84, HBA 5, HBD 3, PSA 78.94, QED 0.43
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCNC(C)(C)C3)nc2c1
InChIKey: YMPDOPQOELVBID-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 498.61, ALogP 5.13, HBA 6, HBD 3, PSA 82.18, QED 0.34
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: DQMMOHPPKACCQN-QHCPKHFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(c2cccc3ccccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: JCZBIVTZYYLWOL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.435 nM (pChEMBL 9.359999656677246)
Descriptors: MW 443.64, ALogP 4.94, HBA 4, HBD 1, PSA 29.95, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCc2c(cccc2OC)C1
InChIKey: ZLYZZQJTZBMSMX-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 458.65, ALogP 4.63, HBA 5, HBD 0, PSA 31.84, QED 0.49
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccc(C)cc2n1
InChIKey: FPGLHUFTBYVZPN-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 431.93, ALogP 5.5, HBA 5, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C)ccc2n1
InChIKey: RGPXAJSDCKQSRK-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 431.93, ALogP 5.5, HBA 5, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCCC3)nc2c1
InChIKey: SWHPJPYLDRQPFW-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 455.54, ALogP 5.54, HBA 5, HBD 2, PSA 70.15, QED 0.4
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1
InChIKey: BRLSNZSPWLBFLZ-AYRHNUGRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.5, ALogP 5.94, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)CCc1ccccc1
InChIKey: ZRYRCGNOGWVLFU-RZDMPUFOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.57, ALogP 6.28, HBA 3, HBD 1, PSA 38.05, QED 0.52
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)Cc1ccc(F)cc1
InChIKey: WURAKPAOMDMLLY-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.53, ALogP 6.03, HBA 3, HBD 1, PSA 38.05, QED 0.54
Compound (SMILES): CC12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc12
InChIKey: GORYZYUNDWMPJM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki > 1150 nM (pChEMBL 5.939000129699707)
Descriptors: MW 444.58, ALogP 6.84, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccc1
InChIKey: AQSSOHCJSACXEG-AYRHNUGRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.51, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): Cc1ccccc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: LSQYYAVMYBZCPY-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.54, ALogP 6.11, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CC1
InChIKey: BNACLTNZCKWBBX-ACIOBRDBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 366.48, ALogP 5.05, HBA 3, HBD 1, PSA 38.05, QED 0.83
Compound (SMILES): CC(C)(O)CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IYJLQYRDWHVKNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 545.49, ALogP 4.9, HBA 4, HBD 2, PSA 94.36, QED 0.34
Compound (SMILES): O=S(=O)(/N=C(\NCCCCN1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: LRLWPBQFMHEFCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 598.6, ALogP 6.01, HBA 4, HBD 1, PSA 77.37, QED 0.19
Compound (SMILES): O=S(=O)(/N=C(\NCCCCNc1c2c(nc3ccccc13)CCCC2)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: DFQGASIMGBFSOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 725.75, ALogP 8.45, HBA 5, HBD 2, PSA 99.05, QED 0.09
Compound (SMILES): O=S(=O)(/N=C(\NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: REGUYCWTBDAZDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 767.83, ALogP 9.62, HBA 5, HBD 2, PSA 99.05, QED 0.07
Compound (SMILES): CCc1c(C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: STWYWUGMZLRNAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 612.61, ALogP 8.46, HBA 5, HBD 2, PSA 71.84, QED 0.16
Compound (SMILES): CCc1c(C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: IBNHPFJFQUFNTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 654.69, ALogP 9.63, HBA 5, HBD 2, PSA 71.84, QED 0.12
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCCCC1
InChIKey: VKMOUZMRRMPZAB-AYRHNUGRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.56, ALogP 6.22, HBA 3, HBD 1, PSA 38.05, QED 0.65
Compound (SMILES): O=S1(=O)CCN(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIKey: YVXDCPUMAMKFNC-URGPHPNLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 591.54, ALogP 4.27, HBA 5, HBD 0, PSA 99.48, QED 0.33