lovingscience/chembl-v37-raw-activities huggingface dataset:
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 >= 423 nM (pChEMBL 6.374000072479248)
Descriptors: MW 432.92, ALogP 4.89, HBA 6, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: DASDMXQNOXZMTK-XFFZJAGNSA-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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 335.15, ALogP 4.39, HBA 3, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Nc1nnc(SCc2ccc(Cl)cc2Cl)[nH]1
InChIKey: ZOVIHJUPKVOGKF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 884 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: Displacement of E2-Alexa633 from GFP-tagged GPR30 expressed in COS7 cells by FACS
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1222 nM (pChEMBL 5.909999847412109)
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(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 = 21.7 nM (pChEMBL 7.659999847412109)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
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)NCCCN
InChIKey: NZWOWUCMNIEVEN-FUDKSRODSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 603.77, ALogP -1.67, HBA 7, HBD 11, PSA 266.22, 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)NCCCNC(=N)N
InChIKey: QXDMATJFXIYOFY-FUDKSRODSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 645.81, ALogP -2.14, 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)NCCCCN
InChIKey: GOBZBRHTIVPDON-FIXSFTCYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 617.8, ALogP -1.28, HBA 7, HBD 11, PSA 266.22, 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)NCCCCNC(=N)N
InChIKey: ACPMDCNBPZRQGO-FIXSFTCYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
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)NCCCCCN
InChIKey: OKVUSVMWJCODCG-LSQMVHIFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 631.83, ALogP -0.89, HBA 7, HBD 11, PSA 266.22, 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)NCCCCCNC(=N)N
InChIKey: FQKPWYQOZKCHGU-LSQMVHIFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 673.87, ALogP -1.36, 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)NCc1ccc(CN)cc1
InChIKey: QNXJPEPKSVYBKK-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 665.84, ALogP -0.36, HBA 7, HBD 11, PSA 266.22, 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(CNC(=N)N)cc1
InChIKey: KRXYDGFFQRQYDO-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 707.88, ALogP -0.83, 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)NCc1cccc(CN)c1
InChIKey: GCXHRMNYDWBUJY-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 665.84, ALogP -0.36, HBA 7, HBD 11, PSA 266.22, 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)NCc1cccc(CNC(=N)N)c1
InChIKey: KLZSMSSPKKYZOI-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 707.88, ALogP -0.83, 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)NCC1CCNCC1
InChIKey: PVYOTGWVKLJVAP-GNKBHMEESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 643.84, ALogP -1.02, HBA 7, HBD 11, PSA 252.23, 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)NCC1CCN(C(=N)N)CC1
InChIKey: LEEIZVYTIHJJNF-GNKBHMEESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
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: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 602.75, ALogP -1.76, 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](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: DQGLHPUTIQOVOX-XEVVZDEMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin by fluorescence assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 686.95, ALogP 2.23, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)C1CCc2c(cccc2OC)C1
InChIKey: ZLYZZQJTZBMSMX-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 = 4.89 nM (pChEMBL 8.3100004196167)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 692 nM (pChEMBL 6.159999847412109)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2771 nM (pChEMBL 5.559999942779541)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 411 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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 3647 nM (pChEMBL 5.440000057220459)
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 Tcf33.13 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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
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(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 = 47.5 nM (pChEMBL 7.320000171661377)
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(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 = 13.5 nM (pChEMBL 7.869999885559082)
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(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 = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 458.65, ALogP 4.63, HBA 5, HBD 0, PSA 31.84, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCN1CCCCC1)C2
InChIKey: JIMPGPISVDHAIE-PTLVVNQVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 398.55, ALogP 3.1, HBA 5, HBD 1, PSA 45.17, QED 0.77
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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 Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
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: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 = 134 nM (pChEMBL 6.869999885559082)
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: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
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: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
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: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 591.54, ALogP 4.27, HBA 5, HBD 0, PSA 99.48, QED 0.33
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCOCC1
InChIKey: XIEBKQNZRFBICJ-ZKMPZPQNSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.53, ALogP 5.07, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C(F)(F)F
InChIKey: RHMNNJWCWCACTK-IHPCNDPISA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 394.41, ALogP 5.21, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): Cc1cccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)c1
InChIKey: PZXDYRZHRISNBO-DOEKTCAHSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 416.54, ALogP 6.11, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): Nc1ccc(CCNc2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)cc1
InChIKey: CRWAVDCABCBQJR-UHFFFAOYSA-N
Target: High affinity immunoglobulin gamma Fc receptor I (SINGLE PROTEIN), Homo sapiens
UniProt: P12314
Assay: Inhibition of heat aggregated human IgG binding to human Fc-gamma-R1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 699.83, ALogP 4.75, HBA 16, HBD 10, PSA 247.81, QED 0.06
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: YXQPDNYJXVGIES-SDUSCBPUSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.48, ALogP 5.77, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)cc1
InChIKey: AKMUGEXFTSZYPE-AYRHNUGRSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.96, ALogP 6.45, HBA 3, HBD 1, PSA 38.05, QED 0.51
Compound (SMILES): Cc1ccsc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: UUGJKSUOOIUEHL-TUSQITKMSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.57, ALogP 6.17, HBA 4, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): CC(C)C[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: FVNUALGZXXEUEP-OEMFJLHTSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.52, ALogP 5.69, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): C=CCC(O)C1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3CC21C
InChIKey: HJWUJOGTYFVHKR-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.45, ALogP 4.83, HBA 3, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccc(C#N)c1
InChIKey: IKXOBEWAISCCOS-DOEKTCAHSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 427.52, ALogP 5.67, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): Cc1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1
InChIKey: ZDVQXHDMHSUXJJ-TUSQITKMSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 422.57, ALogP 6.17, HBA 4, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)s1
InChIKey: FBHBBILQSLGKPC-IGKWTDBASA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.99, ALogP 6.52, HBA 4, HBD 1, PSA 38.05, QED 0.5
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2[C@@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-ZROWWJAZSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.58, ALogP 6.71, 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)c1ccc(C#N)cc1
InChIKey: IENLGDURJWOKSY-DOEKTCAHSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 427.52, ALogP 5.67, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1
InChIKey: VPZJTZXCPYAMHY-OEMFJLHTSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 408.54, ALogP 5.86, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1nccs1
InChIKey: GVBOTHWKQLHFHQ-VJBMBRPKSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.53, ALogP 5.26, HBA 5, HBD 1, PSA 50.94, QED 0.64
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccn1
InChIKey: GZRLYBKRWQKXFO-TUSQITKMSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CN(C)CCCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.Cl
InChIKey: YTCBTFMGKDZRBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 558.54, ALogP 5.08, HBA 4, HBD 1, PSA 77.37, QED 0.24
Compound (SMILES): C=CC[C@H](O)C1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: QELYUNHSBLBUDL-GFUWAVFVSA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 352.45, ALogP 4.69, HBA 3, HBD 1, PSA 38.05, QED 0.81
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccs1
InChIKey: VQXYALIFGGOXRU-OYDLWJJNSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.54, ALogP 5.86, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): C=CC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: FBQILQSOCPDASN-ACIOBRDBSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 366.48, ALogP 5.22, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccnc1
InChIKey: XLURXWJLPIJEJT-ZKMPZPQNSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CCCC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: PGLJJNSAIGTCHX-OEMFJLHTSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.52, ALogP 5.83, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): CN1CCC(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIKey: CEDSOEBPHFGRGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 570.55, ALogP 5.23, HBA 4, HBD 1, PSA 77.37, QED 0.34
Compound (SMILES): CN(C)CCN1CCN(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIKey: SOGBIKQPUNTKNS-VBMGMRCRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 613.61, ALogP 4.72, HBA 5, HBD 0, PSA 71.82, QED 0.28
Compound (SMILES): CO[C@](C)(c1cccs1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: DQSFCOKHCJUZSN-TUSQITKMSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.57, ALogP 6.52, HBA 4, HBD 0, PSA 27.05, QED 0.48
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccncc1
InChIKey: WXYPXNYCWKYRQT-ZKMPZPQNSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: WIUAZKNCWYGPFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.38, ALogP 5.54, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): CCC(=O)N(CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C)C1CCN(CCc2ccccc2)CC1
InChIKey: NWWDJZJTOILOGZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 6543 nM (pChEMBL 5.179999828338623)
Descriptors: MW 737.22, ALogP 9.43, HBA 5, HBD 1, PSA 70.47, QED 0.12
Compound (SMILES): Nc1nc(NCc2ccccc2-c2ccccc2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: KSQQAJZMSMCHHK-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.51, ALogP 3.35, HBA 7, HBD 4, PSA 140.04, QED 0.33
Compound (SMILES): C[C@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIKey: UXYOCRLZKBFANG-XOBRGWDASA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.5, ALogP 3.4, HBA 7, HBD 4, PSA 140.04, QED 0.35
Compound (SMILES): CCCOCCn1c(=O)c(NCCO)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: MKUXZEJAFDMNDG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 399.45, ALogP 1.69, HBA 9, HBD 2, PSA 111.39, QED 0.5
Compound (SMILES): CCCOCCn1c(=O)c(NCCO)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: CGLQBTDIDIZFEO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 399.45, ALogP 1.69, HBA 9, HBD 2, PSA 111.39, QED 0.5
Compound (SMILES): O[C@@H](CNCC1CCCCC1)[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: NEVVQGBYHRTAEI-ZEQRLZLVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in JAR cells
Measurement: IC50 = 2833 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.52, ALogP 4.76, HBA 3, HBD 2, PSA 37.19, QED 0.64
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2nc(C)ccn2c1-c1ccc(C#N)cc1
InChIKey: LVDVKWDYPBXITC-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 601.63, ALogP 5.3, HBA 7, HBD 0, PSA 108.43, QED 0.24
Compound (SMILES): Nc1nc(NCc2cccc(-c3ccccc3)c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: QHAGOHIAKZCMTG-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 440.51, ALogP 3.35, HBA 7, HBD 4, PSA 140.04, QED 0.33
Compound (SMILES): Nc1nc(NCc2ccc(Oc3ccccc3)cc2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: QNRBFZILXIYTTI-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.51, ALogP 3.48, HBA 8, HBD 4, PSA 149.27, QED 0.3
Compound (SMILES): CCCOCCn1c(=O)c(NCCOCC)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: ZJXUPMOMUGREPT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 427.51, ALogP 2.74, HBA 9, HBD 1, PSA 100.39, QED 0.44
Compound (SMILES): CCCOCCn1c(=O)c(NCc2ccccn2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: ZYHQEODROZFYKV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 446.51, ALogP 3.3, HBA 9, HBD 1, PSA 104.05, QED 0.37
Compound (SMILES): CCCOCCn1c(=O)c(NCc2cnccn2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: QOCNJEYUBJPSAC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 447.5, ALogP 2.69, HBA 10, HBD 1, PSA 116.94, QED 0.37
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCC(O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: RNGOEGWXBHOIFX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 496.57, ALogP 1.68, HBA 10, HBD 2, PSA 131.7, QED 0.4
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCOCC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: KGOKOBTVRHTIMC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 482.54, ALogP 1.56, HBA 10, HBD 1, PSA 120.7, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCN(CC)CC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: SQZBWOCANVVLAL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 509.61, ALogP 1.86, HBA 10, HBD 1, PSA 114.71, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(CNc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)n3)cc2)cc1
InChIKey: WNPXHTOUFUSAIP-QFIPXVFZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.53, ALogP 3.66, HBA 7, HBD 4, PSA 140.04, QED 0.32
Compound (SMILES): CC(C)C(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIKey: DOJDUNNFGHQXLN-HMTLIYDFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.55, ALogP 4.04, HBA 7, HBD 4, PSA 140.04, QED 0.31
Compound (SMILES): N[C@@H](Cc1ccc(-c2nc(NCc3ccc4ccccc4c3)nc(N3CCOCC3)n2)cc1)C(=O)O
InChIKey: URKPJWXQSPFBGC-QHCPKHFHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human recombinant TPH1 by continuous fluorescence assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 484.56, ALogP 3.09, HBA 8, HBD 3, PSA 126.49, QED 0.35
Compound (SMILES): CCCOCCn1c(=O)c(NCCN(C)C)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: GVPJUOVLCBLQQT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 426.52, ALogP 2.26, HBA 9, HBD 1, PSA 94.4, QED 0.47
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCN(CC)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: GQFFSMUOVRZLPX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 509.61, ALogP 1.86, HBA 10, HBD 1, PSA 114.71, QED 0.39
Compound (SMILES): CCCOCCn1c(=O)c(N[C@@H](C)CO)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: FQDUOIUJHJOUIF-AWEZNQCLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 413.48, ALogP 2.08, HBA 9, HBD 2, PSA 111.39, QED 0.49
Compound (SMILES): CCCOCCn1c(=O)c(NCCOCC)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: QCMMNJFPGDDWAP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 427.51, ALogP 2.74, HBA 9, HBD 1, PSA 100.39, QED 0.44
Compound (SMILES): CCCOCCn1c(=O)c(NCC2CCOCC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: JFSBQGADGJTHLZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 453.54, ALogP 3.13, HBA 9, HBD 1, PSA 100.39, QED 0.47
Compound (SMILES): CCCOCCn1c(=O)c(NCc2cnccn2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: HCCNBKFJYUWLEX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 447.5, ALogP 2.69, HBA 10, HBD 1, PSA 116.94, QED 0.37
Compound (SMILES): CCCOCCn1c(=O)c(NCC(=O)N2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IAZOKMQVDLHWPI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 482.54, ALogP 1.56, HBA 10, HBD 1, PSA 120.7, QED 0.43