lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: FGPQFSNHIAFDDH-XVZHEKKHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 547.74, ALogP 3.44, HBA 7, HBD 3, PSA 119.83, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2(C(N)=O)CC2)cc1
InChIKey: NHLAESGSWLASOS-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.1738 nM (pChEMBL 9.760000228881836)
Descriptors: MW 517.65, ALogP 1.7, HBA 6, HBD 3, PSA 139.03, QED 0.35
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: XLGCTYUQZUCSRR-FCHUYYIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.1148 nM (pChEMBL 9.9399995803833)
Descriptors: MW 544.7, ALogP 2.3, HBA 7, HBD 3, PSA 142.69, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1
InChIKey: IFWGJAXMPXZADJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Agonist activity at rat MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.6, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CC1=C(CCN(C)C)c2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc2C1
InChIKey: NCXJCTGPMJFTES-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of human adrenergic alpha2A receptor
Measurement: IC50 = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.55, ALogP 4.92, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)Nc2cc(F)c(F)c(O)c2F)c1
InChIKey: SFBJOSRJJBGAGJ-UKILVPOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 514.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 592.66, ALogP 5.15, HBA 7, HBD 3, PSA 99.1, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2cccc(F)c2C)cc1
InChIKey: JBRKXSCMWDSZQF-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.09333 nM (pChEMBL 10.029999732971191)
Descriptors: MW 514.66, ALogP 4.87, HBA 5, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1
InChIKey: AXUYLLZCOSCKTG-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 582.72, ALogP 4.8, HBA 6, HBD 2, PSA 95.94, QED 0.25
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: SMDKXXQDRJRBEI-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 531.68, ALogP 2.23, HBA 6, HBD 3, PSA 139.03, QED 0.24
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: CAQBHFQHVSOLDD-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 558.73, ALogP 2.83, HBA 7, HBD 3, PSA 142.69, QED 0.21
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CPDKIXHDLXEZFP-VEXUSMLFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 531.68, ALogP 2.09, HBA 6, HBD 3, PSA 139.03, QED 0.32
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)cc2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MAQUYJAFLAKYAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 479.58, ALogP 3.93, HBA 6, HBD 2, PSA 79.26, QED 0.44
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(F)c1C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: WJIQPYQTWBEMJG-XNZIZSAOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.03311 nM (pChEMBL 10.479999542236328)
Descriptors: MW 583.75, ALogP 5.18, HBA 6, HBD 2, PSA 99.6, QED 0.24
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1
InChIKey: VEWOLYUNGFMYJI-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 582.7, ALogP 3.76, HBA 8, HBD 4, PSA 136.4, QED 0.19
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZYESTXSVIQIQSJ-OOYKWLJTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 556.68, ALogP 3.55, HBA 7, HBD 4, PSA 136.4, QED 0.24
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: LSKWSSUZJQIZCA-YFXJRYMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.1318 nM (pChEMBL 9.880000114440918)
Descriptors: MW 558.73, ALogP 2.69, HBA 7, HBD 3, PSA 142.69, QED 0.28
Compound (SMILES): CC[C@H](O)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: POGJPOIKDAVEHM-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 506.67, ALogP 2.59, HBA 6, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): CC[C@H](O)CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: ZCSAEXQMBRAALO-NKKJXINNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 533.72, ALogP 3.19, HBA 7, HBD 3, PSA 119.83, QED 0.31
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: YRIXOZANFUMBJM-UCGXPXSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 520.69, ALogP 3.13, HBA 6, HBD 3, PSA 116.17, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)n1ccc2ccccc21
InChIKey: OQXCDXOFSOQVFD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.37, ALogP 4.03, HBA 3, HBD 0, PSA 39.07, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2)cc1
InChIKey: OXWIEWFMRVJGNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 221.28, ALogP 2.03, HBA 3, HBD 0, PSA 39.07, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: KEJBDGQLLLLBGE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 256.29, ALogP 3.87, HBA 4, HBD 0, PSA 56.03, QED 0.52
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: HMHGIATWADZPSG-RPLLCQBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 598.7, ALogP 3.47, HBA 9, HBD 5, PSA 156.63, QED 0.16
Compound (SMILES): CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c1cccc(OC)c1
InChIKey: PUILPMKESPMMSZ-YFXJRYMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1169.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 521.64, ALogP 0.68, HBA 7, HBD 4, PSA 145.27, QED 0.29
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCC[C@@H]2C)c1
InChIKey: JAMPDGZSLGOJBF-FQZUIQCPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 582.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 570.78, ALogP 4.86, HBA 6, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: GEKBHIBDOXRWQG-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 547.74, ALogP 3.73, HBA 7, HBD 3, PSA 119.83, QED 0.25
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JTWYVXJXGBJGLL-KPAGWKSRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 520.69, ALogP 2.98, HBA 6, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: UNYOWDKIKKFVBX-PLUJKLCDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.06761 nM (pChEMBL 10.170000076293945)
Descriptors: MW 547.74, ALogP 3.58, HBA 7, HBD 3, PSA 119.83, QED 0.28
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): CC(=O)Nc1c2sscc-2n(C)c1=O
InChIKey: MHMRAFONCSQAIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 228.3, ALogP 1.57, HBA 5, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C[C@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
InChIKey: OYMUVIUADSJJGL-FNNAPWSISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 12417 nM (pChEMBL 4.909999847412109)
Descriptors: MW 468.6, ALogP 1.89, HBA 6, HBD 1, PSA 82.19, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIKey: VJCWBQYSUVFCFK-MENVUMQLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 4799 nM (pChEMBL 5.320000171661377)
Descriptors: MW 494.64, ALogP 2.28, HBA 6, HBD 1, PSA 82.19, QED 0.59
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1C(=O)C1CCCCC1
InChIKey: DHWGXIFYFBTBDJ-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 3258 nM (pChEMBL 5.489999771118164)
Descriptors: MW 461.01, ALogP 2.68, HBA 5, HBD 1, PSA 72.96, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCC(=O)N2C(=O)C2CCCCC2)CC1
InChIKey: QYNVUDIJSLZKIN-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 14936 nM (pChEMBL 4.829999923706055)
Descriptors: MW 456.59, ALogP 2.03, HBA 6, HBD 1, PSA 82.19, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)c(F)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: OLYYDZVMDBGTBZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 536.59, ALogP 4.36, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)c(C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: YPPPXIZRSIGOKJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 532.62, ALogP 4.53, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)c(Cl)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: GLXJTUVVWPVQBP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 553.04, ALogP 4.88, HBA 8, HBD 4, PSA 124.43, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2/C1=C1\C(=O)Nc2ccccc21
InChIKey: MLCPSWPIYHDOKG-BUHFOSPRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 to 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 262.27, ALogP 2.5, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIKey: PXJSHQUWAKRZPH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 344.41, ALogP 3.27, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2ccccn2)CC1
InChIKey: QPPNZGHQAPFXOG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.49, ALogP 2.68, HBA 4, HBD 0, PSA 39.68, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: GBECAOYRFRVNTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 432.4, ALogP 4.59, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ICXGSSKPPOBXQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 397.95, ALogP 3.94, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CCC/C1=C\c1ccccc1Br
InChIKey: IYUMKWYJTLIPIV-UNZYHPAISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in CHOP cells
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.15, ALogP 6.43, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccccc2C(F)(F)F)CCC/C1=C\c1ccccc1C(F)(F)F
InChIKey: UIVNNNYUCIGYPV-UNZYHPAISA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha (unknown origin) by ELISA assay
Measurement: IC50 = 20570 nM (pChEMBL 4.690000057220459)
Descriptors: MW 410.36, ALogP 6.94, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCC(=O)N2C(=O)c2ccccc2)CC1
InChIKey: WOCPJASYJFJYEX-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 8706 nM (pChEMBL 5.059999942779541)
Descriptors: MW 450.54, ALogP 1.76, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): CC(C)=CCNc1ncnc2[nH]cnc12
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to human CDK2 by isothermal titration calorimetric analysis
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 203.25, ALogP 1.73, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1
InChIKey: POFWRMVFWIJXHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.37, ALogP 3.14, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COc1c(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)ccc(N2CCN(C(C)C)CC2)c1F
InChIKey: AKNQYBBZYGYUSZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 536.59, ALogP 4.36, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1cccc(-n2c(=O)n(CCN3CCN(c4ccccc4C)CC3)c3ccccc32)c1
InChIKey: BJKXYCSLNNWPCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.56, ALogP 3.93, HBA 6, HBD 0, PSA 42.64, QED 0.45
Compound (SMILES): COc1ccc(-n2c(=O)n(CCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1
InChIKey: SVPQTGJCGMMFHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 458.56, ALogP 3.63, HBA 7, HBD 0, PSA 51.87, QED 0.42
Compound (SMILES): COc1ccc(-n2c(=O)n(CCCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1
InChIKey: RDKWEZMEUOXORN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 472.59, ALogP 4.02, HBA 7, HBD 0, PSA 51.87, QED 0.39
Compound (SMILES): COc1cccc(N2CCN(CCCCN3CCc4ccccc4C3=O)CC2)c1
InChIKey: CTWAEGZNMNTFST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1
InChIKey: BNHFGYIPXPENKA-YDWXAUTNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 270.28, ALogP 4.26, HBA 1, HBD 0, PSA 17.07, QED 0.76
Compound (SMILES): CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: QQBKAVAGLMGMHI-WIYYLYMNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 484.92, ALogP 3.89, HBA 5, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): COc1ccc(-n2c(=O)n(CCCCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1
InChIKey: FIHNXIKXLNUWCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.62, ALogP 4.41, HBA 7, HBD 0, PSA 51.87, QED 0.33
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(c2ccccc2)CC1
InChIKey: YRGCQVABMWVYFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 322.41, ALogP 2.15, HBA 4, HBD 1, PSA 44.27, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: LNDCOGLNEQSIJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 352.44, ALogP 2.16, HBA 5, HBD 1, PSA 53.5, QED 0.76
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(c2ccccc2)CC1
InChIKey: FWEILLVXYHIXAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 336.44, ALogP 2.54, HBA 4, HBD 1, PSA 44.27, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: YERGVXFJQYPXLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.47, ALogP 2.55, HBA 5, HBD 1, PSA 53.5, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1Br)/C=C/c1ccccc1Br
InChIKey: USWOVAGRUBOXNT-WGDLNXRISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in rat testis microsomes using [3H]-11-DHC as substrate assessed as formation of CORT after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.09, ALogP 5.51, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)c1ccccc1
InChIKey: FFPOLKNUUBEDBV-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 440.98, ALogP 2.88, HBA 4, HBD 1, PSA 55.89, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(C)=O)CC1
InChIKey: PWMKWHALJXGKNC-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.49, ALogP 0.94, HBA 5, HBD 1, PSA 65.12, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1
InChIKey: HFBMMSGCHIAIHB-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 442.6, ALogP 2.5, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: GHNFSMCNEOEJIH-JIKPSSBFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 1917 nM (pChEMBL 5.71999979019165)
Descriptors: MW 494.68, ALogP 3.14, HBA 5, HBD 1, PSA 65.12, QED 0.63
Compound (SMILES): COc1c(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)ccc(N2CCN(C(C)C)CC2)c1C
InChIKey: YUXBTAGZCSKZKV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 532.62, ALogP 4.53, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: HXZDICYKFAOZLE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(C(C)C)CC2)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: FIJVJJGBQDYFNS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(C)=O)CC2
InChIKey: GURLMHMMTNQPMF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 475.48, ALogP 3.6, HBA 7, HBD 4, PSA 138.26, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2
InChIKey: CDXYAHJJGRNDCW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 490.5, ALogP 2.54, HBA 8, HBD 5, PSA 164.28, QED 0.26
Compound (SMILES): CNCC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIKey: WMNYFCPOALWAPO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.53, ALogP 2.8, HBA 8, HBD 5, PSA 150.29, QED 0.25
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(C)=O)CCC2
InChIKey: CZRPHLYGJSYQCK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 1984 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.51, ALogP 3.99, HBA 7, HBD 4, PSA 138.26, QED 0.32
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: JFJRYQOFIDFJKY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.58, ALogP 3.53, HBA 8, HBD 4, PSA 141.5, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCCCC1)CCC2
InChIKey: OTTBPQUZNFGLAM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 572.65, ALogP 4.46, HBA 8, HBD 4, PSA 141.5, QED 0.24
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN(C)C)CCC2
InChIKey: RLJRJTRUMLEXST-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 546.61, ALogP 3.92, HBA 8, HBD 4, PSA 141.5, QED 0.25
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)N[C@@H](C)C5)c4)CC3)cccc2n1
InChIKey: NMPMXBWKUBBUAY-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 472.68, ALogP 5.06, HBA 5, HBD 1, PSA 40.63, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@H](C)C5)c4)CC3)cccc2n1
InChIKey: NFVFIUGUGNHBRW-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 458.65, ALogP 4.67, HBA 5, HBD 1, PSA 40.63, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@@H](C)C5)c4)CC3)cccc2n1
InChIKey: NFVFIUGUGNHBRW-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 458.65, ALogP 4.67, HBA 5, HBD 1, PSA 40.63, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCN(S(C)(=O)=O)CC5)c4)CC3)cccc2n1
InChIKey: XPNIZGYNEMMEKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 521.73, ALogP 5.02, HBA 5, HBD 0, PSA 62.74, QED 0.42
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccncc5)c4)CC3)cccc2n1
InChIKey: MHKGSIVWVNSWNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 437.59, ALogP 5.94, HBA 4, HBD 0, PSA 38.25, QED 0.36
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5cccnc5)c4)CC3)cccc2n1
InChIKey: GNFIDANQKZLHQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.59, ALogP 5.94, HBA 4, HBD 0, PSA 38.25, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C#N)cn2)c2ccc(OC)nc2)cc1
InChIKey: IKFCIRVGTAQXPA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human recombinant vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.55, ALogP 4.43, HBA 7, HBD 0, PSA 105.41, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3Cl)cn2)c2ccc(OC)nc2)cc1
InChIKey: MBRNYPCNGOLARI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human recombinant vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.99, ALogP 5.21, HBA 6, HBD 0, PSA 81.62, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C)cn2)c2ccc(OC)nc2)cc1
InChIKey: BJACFZCSEUDRAZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human recombinant vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 475.57, ALogP 4.86, HBA 6, HBD 0, PSA 81.62, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: FLTJPMCKNUNPRH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 506.59, ALogP 3.06, HBA 9, HBD 4, PSA 141.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: KKPGTCOUMOPLRX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.62, ALogP 3.45, HBA 9, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2(C)C
InChIKey: YNSCKPCDFIDINW-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Displacement of BODIPY TR-ADP from GRK5 (unknown origin) preincubated for 10 mins followed by compound addition and measured after 10 to 15 mins by fluorescence polarization displacement assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 548.67, ALogP 4.19, HBA 9, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc4c3C(=O)NC4)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: KTQGBACJIGNCAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.57, ALogP 3.15, HBA 8, HBD 4, PSA 127.51, QED 0.3
Compound (SMILES): COc1cc(C)c(N2CCN(C(C)C)CC2)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: FUOIPYSAZWJAPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 3891 nM (pChEMBL 5.409999847412109)
Descriptors: MW 532.62, ALogP 4.53, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1ccc(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: LQRGRVAYEDLPTG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 493.54, ALogP 4.02, HBA 8, HBD 4, PSA 130.42, QED 0.23
Compound (SMILES): COc1cc(Cl)c(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: YDTUAGVDOJNKMO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 527.99, ALogP 4.68, HBA 8, HBD 4, PSA 130.42, QED 0.21
Compound (SMILES): COc1ccc(CCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: IHYLDWZRFWDOLG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 477.54, ALogP 4.19, HBA 7, HBD 4, PSA 121.19, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CCN(C)CC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIKey: BYCKMIYPESNKTL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 532.58, ALogP 3.53, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)OC)CC2
InChIKey: GULNVBIIVHJZFA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 534.55, ALogP 3.07, HBA 9, HBD 4, PSA 150.73, QED 0.24
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin E by IMAP assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)NC[C@@H]5C)c4)CC3)cccc2n1
InChIKey: CRZGBJLCKBZNIK-RPWUZVMVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 472.68, ALogP 5.06, HBA 5, HBD 1, PSA 40.63, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5)c4)CC3)cccc2n1
InChIKey: IKXHHGPRLBEKBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 458.65, ALogP 4.63, HBA 5, HBD 0, PSA 31.84, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)C(=O)C5)c4)CC3)cccc2n1
InChIKey: APIPZKSNAUJHEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 472.63, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5=O)c4)CC3)cccc2n1
InChIKey: YSVUERNNHNURMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.63, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccccc5)c4)CC3)cccc2n1
InChIKey: VGRLMXIRSMLELB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.6, ALogP 6.54, HBA 3, HBD 0, PSA 25.36, QED 0.33
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccoc5)c4)CC3)cccc2n1
InChIKey: STBMJTIPGVULBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 426.56, ALogP 6.14, HBA 4, HBD 0, PSA 38.5, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3F)cn2)c2ccc(OC)nc2)cc1
InChIKey: DKPKYJWPTURBIV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human recombinant vasopressin V1a receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.53, ALogP 4.7, HBA 6, HBD 0, PSA 81.62, QED 0.36
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1
InChIKey: IBROMPXLFSIBRF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2n1
InChIKey: NSJFKRFDKHDDIJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccoc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: CPFRXSGEPFEUFG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490.52, ALogP 2.6, HBA 9, HBD 4, PSA 154.64, QED 0.29
Compound (SMILES): O=C(c1ccc2ccccc2c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: FARANSPYYSFHIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.89, ALogP 4.09, HBA 4, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2ccc(C(=O)O)cc2)cc1
InChIKey: ODGSTXCQFQIDED-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at human RARgamma ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 278.35, ALogP 4.08, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2ccc(-c3noc(=O)[nH]3)cc2)cc1
InChIKey: GPGOTYXSTNCOBN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at human RARgamma ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 3.73, HBA 3, HBD 1, PSA 58.89, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2cccc(-c3noc(=O)[nH]3)c2)cc1
InChIKey: AADHLRRKRYIBSN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at human RARgamma ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 3.73, HBA 3, HBD 1, PSA 58.89, QED 0.7