lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: NJBXUUQCPXNLGW-UGAPCYDPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 322.19, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=c1[nH]c2c(-c3ccc(-c4ccccc4)cc3)coc2c(=O)n1O
InChIKey: ULQLXBVELCEFAO-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 320.3, ALogP 2.85, HBA 5, HBD 2, PSA 88.23, QED 0.56
Compound (SMILES): COc1cccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)c1
InChIKey: AXJFPTUZOOOBQK-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 274.23, ALogP 1.2, HBA 6, HBD 2, PSA 97.46, QED 0.68
Compound (SMILES): N=C(N)c1ccc2scc(C3(C(=O)Nc4ccc(-n5cnc6ccccc65)cc4)CC3)c2c1.O=C(O)C(F)(F)F
InChIKey: NLJDGQYFGPQHET-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.56, ALogP 5.19, HBA 5, HBD 3, PSA 96.79, QED 0.25
Compound (SMILES): N=C(N)c1ccc2scc(C(CC(=O)Nc3ccc(-n4cnc5ccccc54)cc3)Cc3ccccc3)c2c1.O=C(O)C(F)(F)F
InChIKey: ZFXHFFYDDJTOFF-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 529.67, ALogP 6.88, HBA 5, HBD 3, PSA 96.79, QED 0.15
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc(-c5ccccc5)c4)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: OOMJFQIJKHXLQS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 541.68, ALogP 7, HBA 5, HBD 3, PSA 96.79, QED 0.14
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: RMMFFWHVICHMMI-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 591.12, ALogP 5.39, HBA 7, HBD 4, PSA 150.92, QED 0.13
Compound (SMILES): CCN(C(=O)NC(C)c1ccccc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: YCMJGYHFHDNSFN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 469.67, ALogP 6.47, HBA 2, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)N2CCN(CC(=O)O)CC2)cc1
InChIKey: TYMWDMLMYBQYEN-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.59, ALogP 2.4, HBA 5, HBD 3, PSA 122.29, QED 0.53
Compound (SMILES): Cc1csc2c1c(=O)n(O)c(=O)n2Cc1ccccc1
InChIKey: TWKGDKPYCBTGHU-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 288.33, ALogP 1.82, HBA 6, HBD 1, PSA 64.23, QED 0.73
Compound (SMILES): O=c1c2ccsc2n(Cc2ccccc2)c(=O)n1O
InChIKey: YGSHEPGNPDRIPY-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 274.3, ALogP 1.51, HBA 6, HBD 1, PSA 64.23, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCCCC(=O)O)cc1
InChIKey: QANNNUOCLQWQIR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.54, ALogP 3.15, HBA 4, HBD 4, PSA 127.84, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CSCC2C(=O)NCCCCC(=O)O)cc1
InChIKey: KUCVPMRGKUEUCN-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.61, ALogP 3.45, HBA 5, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): NCCCCCNC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: PHOBNPDRNIKURV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type [Ca2+] channel (alpha1G) expressed in HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.7, ALogP 6.33, HBA 5, HBD 3, PSA 82.75, QED 0.2
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: KEOHVBVLJVUNLS-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.16, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIKey: ITXAAOWFOURIHK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 522.6, ALogP 3.12, HBA 5, HBD 3, PSA 128.28, QED 0.51
Compound (SMILES): COc1ccc(-n2c(=O)n(O)c(=O)c3c(C)csc32)cc1
InChIKey: WMXSULZGMZMTCO-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 304.33, ALogP 1.77, HBA 7, HBD 1, PSA 73.46, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCCCCCC(=O)O)cc1
InChIKey: HWUVGMDIZJKRNZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 494.59, ALogP 3.93, HBA 4, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCCC2C(=O)NCCCCC(=O)O)cc1
InChIKey: NIAZEGWJDYAMFA-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.59, ALogP 3.93, HBA 4, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(NCCCCCN)N1c1ccc(-c2ccccc2)cc1
InChIKey: IAVHQTHZEBUNLX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type [Ca2+] channel (alpha1G) expressed in HEK293 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 456.59, ALogP 5.18, HBA 6, HBD 2, PSA 79.95, QED 0.34
Compound (SMILES): O=c1[nH]c2sc3c(c2c(=O)n1O)CCCC3
InChIKey: JIXRHKKCEYODJB-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.27, ALogP 0.87, HBA 5, HBD 2, PSA 75.09, QED 0.67
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: ZFUHXOBHXPPDRQ-RQRATOPWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.36, ALogP 3.45, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1
InChIKey: LJBQRRQTZUJWRC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 274.23, ALogP -0.21, HBA 5, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(Nc2ccc(-c3ccccc3)cc2)N1CCCCCNC(=O)OC(C)(C)C
InChIKey: HMTFDPAABQXYFW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type [Ca2+] channel (alpha1G) expressed in HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 556.71, ALogP 7.07, HBA 7, HBD 2, PSA 92.26, QED 0.21
Compound (SMILES): COc1cc(Cn2c(=O)n(O)c(=O)c3c(C)csc32)cc2c1OCO2
InChIKey: QSJHVKLMLSCTRZ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 362.36, ALogP 1.56, HBA 9, HBD 1, PSA 91.92, QED 0.71
Compound (SMILES): O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O
InChIKey: MXQGCMQXTPTJJT-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 332.34, ALogP 1.3, HBA 8, HBD 1, PSA 82.69, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCC2CCC(C(=O)O)CC2)cc1
InChIKey: TXKKRSNGLMBRIL-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.63, ALogP 4.18, HBA 4, HBD 4, PSA 127.84, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)NCCCCC(=O)O)cc1
InChIKey: WUPCEIAVCKKODC-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 496.56, ALogP 2.78, HBA 5, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccnc3)nc12
InChIKey: ACLJKEBNZAPJKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 16380 nM (pChEMBL 4.789999961853027)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): CC(C)(C)c1cc2[nH]c(=O)n(O)c(=O)c2s1
InChIKey: AYYYYVMUNTXRRO-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 240.28, ALogP 1.29, HBA 5, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1O
InChIKey: AUGRTFPCHUPOTH-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.146 nM (pChEMBL 9.84000015258789)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: QCKPIKBKCZBMEY-SUBVLCJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 321.3, ALogP 3.41, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=c1c2sccc2n(Cc2cccc(Br)c2)c(=O)n1O
InChIKey: PQMKWCXPDVYJFT-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 353.2, ALogP 2.27, HBA 6, HBD 1, PSA 64.23, QED 0.72
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(NCCCCCNC(=O)OC(C)(C)C)N1c1ccc(-c2ccccc2)cc1
InChIKey: PDYGWPOBXZQADF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type [Ca2+] channel (alpha1G) expressed in HEK293 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 556.71, ALogP 6.75, HBA 7, HBD 2, PSA 92.26, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1
InChIKey: IOVUWPHJDGHLAZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type [Ca2+] channel (alpha1G) expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 631.82, ALogP 8.21, HBA 6, HBD 3, PSA 95.06, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: BMCLTRZPRHKBKB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type [Ca2+] channel (alpha1G) expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 631.82, ALogP 7.89, HBA 6, HBD 3, PSA 95.06, QED 0.14
Compound (SMILES): CC(=O)Nc1cccc(-c2cccc(Cn3c(=O)n(O)c(=O)c4sccc43)c2)c1
InChIKey: NZMGQXQQSAFNLL-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.556 nM (pChEMBL 9.260000228881836)
Descriptors: MW 407.45, ALogP 3.14, HBA 7, HBD 2, PSA 93.33, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: KDBWXBVKPMEHLY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 500.56, ALogP 4.51, HBA 4, HBD 4, PSA 127.84, QED 0.38
Compound (SMILES): O=C1[C@@H]2C3C=CC(CCC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: DPIBWBIMTOFSKN-HHOBWZPDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.39, ALogP 3.84, HBA 4, HBD 0, PSA 80.52, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)N2CCC(C(=O)O)CC2)cc1
InChIKey: VFYPYQRFVBPAGZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 492.58, ALogP 3.5, HBA 4, HBD 3, PSA 119.05, QED 0.57
Compound (SMILES): O=c1[nH]c2c(-c3ccccc3)csc2c(=O)n1O
InChIKey: ZFJVGRVFNSWCRQ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=c1[nH]c2c(S(=O)(=O)c3ccccc3)csc2c(=O)n1O
InChIKey: JBDRLOXEKRVFOS-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 324.34, ALogP 0.82, HBA 7, HBD 2, PSA 109.23, QED 0.68
Compound (SMILES): NC(=O)c1ccc(-c2cccc(Cn3c(=O)n(O)c(=O)c4sccc43)c2)cc1
InChIKey: VQEJSOSSYFEKGH-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.226 nM (pChEMBL 9.649999618530273)
Descriptors: MW 393.42, ALogP 2.28, HBA 7, HBD 2, PSA 107.32, QED 0.52
Compound (SMILES): NCCCCCN1C(Nc2ccc(-c3ccccc3)cc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1
InChIKey: NCLKJWJCTJQAEQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type [Ca2+] channel (alpha1G) expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.7, ALogP 6.65, HBA 5, HBD 3, PSA 82.75, QED 0.19
Compound (SMILES): O=C1[C@@H]2C3CCCC(CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: KZFJZNKZNIRSKS-JSHBZLHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.34, ALogP 4.02, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC=CC2C(=O)NCCCCC(=O)O)cc1
InChIKey: JMTOYASRPLKFQD-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.55, ALogP 3.32, HBA 4, HBD 4, PSA 127.84, QED 0.31
Compound (SMILES): O=c1[nH]c2c(sc3ccccc32)c(=O)n1O
InChIKey: ZRRRXSJGAQWFHX-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 234.24, ALogP 1.14, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCCC(=O)O)cc1
InChIKey: OSBHXKZRNKCPRU-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 452.51, ALogP 2.76, HBA 4, HBD 4, PSA 127.84, QED 0.49
Compound (SMILES): COc1cc(CC(=O)N2CCCC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIKey: GCTCMPMLQFPTJM-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 523.63, ALogP 2.88, HBA 6, HBD 3, PSA 114.45, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIKey: LYIQTSRHBZHIPH-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 506.6, ALogP 3.89, HBA 4, HBD 3, PSA 119.05, QED 0.53
Compound (SMILES): O=c1[nH]c2c(oc3ccccc32)c(=O)n1O
InChIKey: IQNZZVKBZVPGMX-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.285 nM (pChEMBL 9.539999961853027)
Descriptors: MW 218.17, ALogP 0.67, HBA 5, HBD 2, PSA 88.23, QED 0.54
Compound (SMILES): Cc1csc2c1c(=O)n(O)c(=O)n2C
InChIKey: XCPVQVUXTBVVBF-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.338 nM (pChEMBL 9.470000267028809)
Descriptors: MW 212.23, ALogP 0.31, HBA 6, HBD 1, PSA 64.23, QED 0.64
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1
InChIKey: OMVAUXCXIPKTJF-XMMPIXPASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.45, ALogP 3.67, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): CCOC1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: LDXKTSXBTWBIRA-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.53, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): COc1cc(C[C@H](OC)C(=O)O)ccc1OCCCOc1ccc(Oc2ccccc2)cc1
InChIKey: IUORCUOWVWRBDQ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor gamma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.5, ALogP 4.98, HBA 6, HBD 1, PSA 83.45, QED 0.37
Compound (SMILES): NC1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: XKOSPMBTYLWIKX-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.5, ALogP 3.76, HBA 4, HBD 1, PSA 52.81, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: YSAFJLLWAYOWIJ-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 572.6, ALogP 2.76, HBA 5, HBD 0, PSA 67.41, QED 0.46
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)Cc2cn(CCO)nc2CC1C[C@H]3O
InChIKey: PIRQUSPXLAPSLM-VYFXJMFOSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 515.7, ALogP 3.04, HBA 6, HBD 4, PSA 124.68, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: YZMQJVWDZXNEBA-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 543.56, ALogP 2.92, HBA 5, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccc(O)cc1
InChIKey: ONSAMKNBJVPOLI-LCYCZOHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 616.76, ALogP 4.99, HBA 5, HBD 3, PSA 106.94, QED 0.21
Compound (SMILES): O=C(C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: WKYGVFAXRQYBKL-LTQYABEYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 729.92, ALogP 4.99, HBA 7, HBD 2, PSA 108.41, QED 0.17
Compound (SMILES): NS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: OQXJUJDDCWHRLA-XMMPIXPASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.55, ALogP 2.16, HBA 5, HBD 1, PSA 90.19, QED 0.54
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(Cl)c1)C(=O)O
InChIKey: XCVUGMYZFJHTQE-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor gamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.93, ALogP 5.06, HBA 5, HBD 1, PSA 82.06, QED 0.3
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1C1(C2CC2)CCCC1
InChIKey: GCOOJVFHVKWCPG-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Ki for human Neurokinin 2 receptor
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 520.55, ALogP 4.98, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccc(OCCN2CCOCC2)cc1
InChIKey: CNCBHBFUOUPSAK-LTQYABEYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 729.92, ALogP 4.99, HBA 7, HBD 2, PSA 108.41, QED 0.17
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3CCC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: FNHQXWQXKBFUCM-UYWQNWCGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 561.77, ALogP 5.83, HBA 5, HBD 3, PSA 104.45, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)Cc2cn(Cc4cccc(O)c4)nc2CC1C[C@H]3O
InChIKey: DZZNYSJEBLGTIR-PDUNRGLLSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 577.77, ALogP 4.8, HBA 6, HBD 4, PSA 124.68, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)Cc2cn(Cc4cccc(O)c4)nc2CC1C[C@H]3O
InChIKey: IHSFIXYDCGBFTD-XXOJNHFHSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 593.77, ALogP 3.77, HBA 7, HBD 5, PSA 144.91, QED 0.31
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Oc3cccc(Cn4cc5c(n4)CC4CCC6C(CC[C@@]7(C)C6CCC7[C@H](C)CCC(=O)NCC(=O)O)[C@@]4(C)C5)c3)ccc2c1
InChIKey: CBBNFKIUOKXJCZ-JYZLIAPTSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 774.01, ALogP 8.99, HBA 7, HBD 2, PSA 119.75, QED 0.11
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: CFJFKSKRLAYDHM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor gamma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.48, ALogP 4.84, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): O=C(C[C@@H](Cc1ccc(OCCO)cc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: VBFJOQIVZSQDMP-KLXCWJBWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 660.81, ALogP 4.65, HBA 6, HBD 3, PSA 116.17, QED 0.17
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccc(OCCO)cc1
InChIKey: BJFLMEBKJGGSFY-KLXCWJBWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 660.81, ALogP 4.65, HBA 6, HBD 3, PSA 116.17, QED 0.17
Compound (SMILES): O=C(C[C@@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: SGDUWWFGYYPHSS-JPOKVGSPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 743.9, ALogP 4.52, HBA 7, HBD 2, PSA 125.48, QED 0.18
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: QLCVZRCDRDWJCS-JPOKVGSPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 743.9, ALogP 4.52, HBA 7, HBD 2, PSA 125.48, QED 0.18
Compound (SMILES): O=C(C[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: NULBWUFMUGMYBX-DFZPGBNCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 707.87, ALogP 6.26, HBA 6, HBD 2, PSA 108.83, QED 0.13
Compound (SMILES): COCCOCCOc1ccc(C[C@H](CC(=O)CN2C(=O)[C@@H](Cc3ccccc3)C[C@@H]2Cc2ccccc2)C(=O)NC2c3ccccc3C[C@H]2O)cc1
InChIKey: XUBWCOWMSKYDCX-NYOGERFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 718.89, ALogP 5.32, HBA 7, HBD 2, PSA 114.4, QED 0.13
Compound (SMILES): O=C(C[C@@H](Cc1ccc(OCCOC(=O)C2CCOCC2)cc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: DLRDKEAIKBISNQ-PAPIBYHVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 772.94, ALogP 5.63, HBA 8, HBD 2, PSA 131.47, QED 0.1
Compound (SMILES): CN1CCN(C(=O)COc2ccc(C[C@H](CC(=O)CN3C(=O)[C@@H](Cc4ccccc4)C[C@@H]3Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)cc2)CC1
InChIKey: PVEVNYZETKUVSH-DTQAVBIISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 756.94, ALogP 4.43, HBA 7, HBD 2, PSA 119.49, QED 0.18
Compound (SMILES): NC(=O)COc1ccc(C[C@H](CC(=O)CN2C(=O)[C@@H](Cc3ccccc3)C[C@@H]2Cc2ccccc2)C(=O)NC2c3ccccc3C[C@H]2O)cc1
InChIKey: DDUJVCOQBVKGPL-WZODDJCVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 673.81, ALogP 4.15, HBA 6, HBD 3, PSA 139.03, QED 0.17
Compound (SMILES): CO[C@@H](Cc1ccc(C#CCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: PXPYSVWYMMGIEN-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor gamma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.47, ALogP 4.94, HBA 4, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccccc1)NO
InChIKey: XCELUDLGZVVNON-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a baculovirus expression system in Sf9 cells. An acetylated fluorogenic peptide, RHKKAc, derived from residues 379-382 of p53 was used as substrate. The reaction buffer was made up of 50 mM Tris-HCl pH 8.0, 127 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/mL BSA, and a final concentration of 1% DMSO. Compounds were delivered in DMSO and delivered to enzyme mixture with preincubation of 5-10 min followed by substrate addition and incubation for 2 h at 30° C. Trichostatin A and developer were added to quench the reaction and generate fluorescence, respectively. Dose-response curves were generated starting at 30 μM compound with three-fold serial dilutions to generate a 10-dose plot. IC50 values were then generated from the resulting plots, and the values expressed are the average of duplicate trials±standard deviation.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 250.3, ALogP 2.08, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Oc3cccc(Cn4cc5c(n4)CC4C[C@@H](O)C6C(CC[C@@]7(C)C6CCC7[C@H](C)CCC(=O)NCC(=O)O)[C@@]4(C)C5)c3)ccc2c1
InChIKey: IUSPIGYVZNHOPO-GJNDPOQKSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 790.01, ALogP 7.96, HBA 8, HBD 3, PSA 139.98, QED 0.1
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)OCCn1cc3c(n1)CC1CCC4C(CC[C@@]5(C)C4CCC5[C@H](C)CCC(=O)NCC(=O)O)[C@@]1(C)C3)CC2
InChIKey: ORHZKZBQICEILG-MQCWFGOZSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 718.94, ALogP 6.29, HBA 8, HBD 2, PSA 132.22, QED 0.28
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIKey: ZMOBEPISMLUOFF-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.51, ALogP 5.09, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): COc1cc(CC(=O)N2CCCC2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIKey: ASBZESJHVHSKOI-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 537.62, ALogP 2.41, HBA 6, HBD 3, PSA 131.52, QED 0.47
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCCCC1
InChIKey: GUIGWNGIQKNZBN-HHHXNRCGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 508.53, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: OKJHGOPITGTTIM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor gamma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 422.48, ALogP 4.97, HBA 5, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): CO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: KNNHPJKYTMZLEP-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor gamma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.5, ALogP 5.33, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CCC(F)(F)CC4)C3)C2)CC1
InChIKey: RLGPTGUOPADAMO-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 621.62, ALogP 4.33, HBA 5, HBD 0, PSA 64.17, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCCCCC(=O)O)cc1
InChIKey: IFGOZIQVZFBABB-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.57, ALogP 3.54, HBA 4, HBD 4, PSA 127.84, QED 0.39
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIKey: ONPSUOOPYWPISK-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor gamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.49, ALogP 4.41, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): COc1cc(CC(=O)N2CC=CC2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIKey: CBKWFBALGVYSLI-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 535.6, ALogP 2.19, HBA 6, HBD 3, PSA 131.52, QED 0.44
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Cl)cc2Cl)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: BSIVILSRVBLGQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration for Cyclooxygenase-2 (Prostaglandin G/H synthase 2) in human whole blood
Measurement: IC50 = 3380.65 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.29, ALogP 5.12, HBA 5, HBD 0, PSA 73.58, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3CCC4Cc5n[nH]cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: QGLWEIVMEWURAD-IASZWSMRSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 455.64, ALogP 4.6, HBA 3, HBD 3, PSA 95.08, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)NCC(=O)O)cc1
InChIKey: WKQZMKWOUOBQKD-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.48, ALogP 2.37, HBA 4, HBD 4, PSA 127.84, QED 0.53
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)Cc2c[nH]nc2CC1C[C@H]3O
InChIKey: BYLAPBQVCLRTRM-AUZBQHSBSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.64, ALogP 3.57, HBA 4, HBD 4, PSA 115.31, QED 0.51
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: QTVFGQWILVTOFS-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean effective concentration against human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.5, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2CN2CCN(CC(=O)O)CC2)cc1
InChIKey: AUNZHLFQXIZEJK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.61, ALogP 2.87, HBA 5, HBD 3, PSA 105.22, QED 0.52
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3CCC4Cc5nn(CCO)cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: DNPFVBRWZDPKJF-CLDVOWFFSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 499.7, ALogP 4.07, HBA 5, HBD 3, PSA 104.45, QED 0.5
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: QAWFNBQJGYVFCQ-IIWWHBNVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 600.76, ALogP 5.28, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): O=C(C[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: XHOMAEVAGQXNTI-PAPIBYHVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 706.88, ALogP 6.86, HBA 5, HBD 2, PSA 95.94, QED 0.12
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccc(OCc2ccccc2)cc1
InChIKey: YRDPIOUYSSWHPX-PAPIBYHVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 706.88, ALogP 6.86, HBA 5, HBD 2, PSA 95.94, QED 0.12
Compound (SMILES): O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)NC1c2ccccc2C[C@H]1O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: LXLGYVVVXVRZPO-LCYCZOHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV Protease
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 616.76, ALogP 4.99, HBA 5, HBD 3, PSA 106.94, QED 0.21
Compound (SMILES): CC(C)C1=NCCc2ccc([C@H]3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-OZAIVSQSSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: SEMRDESNSNIQCH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 340.43, ALogP 5.17, HBA 2, HBD 2, PSA 63.01, QED 0.39
Compound (SMILES): CN1CCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc2C1C1CCCCC1
InChIKey: XVWWDCXPGPSOQP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.63, ALogP 6.5, HBA 2, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(C#Cc3cccc(C)n3)c2)cc1
InChIKey: JIPKDKHGHGPBFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 3.87, HBA 4, HBD 0, PSA 56.26, QED 0.52
Compound (SMILES): Cc1cccc(C#Cc2cccc(OCc3ccccc3)c2)n1
InChIKey: FVTGPESBDOJTRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 299.37, ALogP 4.37, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): Cc1cccc(C#Cc2cncc(-c3cccc(C)n3)c2)n1
InChIKey: SDJOJCTVFUOWDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 285.35, ALogP 3.56, HBA 3, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: FKODYULBKPINFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 218.26, ALogP 2.66, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): CCCCNC(=O)OCCO
InChIKey: CNTRRBGETIJCNM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 161.2, ALogP 0.5, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CCCCNC(=O)OCCCCCO
InChIKey: CIGZFSQBGIINCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 203.28, ALogP 1.68, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Binding affinity to human recombinant Tie2 by SPR assay
Measurement: Kd = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): N[S+]([O-])c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: FNOUIHYAHRADRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Ki value against human carbonic anhydrase II (hCA II)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.86, ALogP 2.6, HBA 4, HBD 3, PSA 111.04, QED 0.61
Compound (SMILES): Cc1cccc(C#Cc2cccc(OC(=O)c3ccccc3)c2)n1
InChIKey: GNKOWTJJTNXNEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.36, ALogP 4.01, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): O=C1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CCC(F)(F)CC4)C3)C2)CC1
InChIKey: HFWUHIICTJEDKT-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 556.53, ALogP 5.42, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): Cc1cccc(C#Cc2cccc(OCCCc3ccccc3)c2)n1
InChIKey: ANOFQBPMRAWWBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.43, ALogP 4.8, HBA 2, HBD 0, PSA 22.12, QED 0.5