lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: IAGNLKFJNSJHHD-GAJHUEQPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 514.98, ALogP 6.35, HBA 4, HBD 2, PSA 77.81, QED 0.37
Compound (SMILES): CC(C)OC(=O)N(C)C1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIKey: VLUAXQQDRZDFOF-YPJRHXLCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 444.53, ALogP 1.63, HBA 6, HBD 3, PSA 111.21, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: XLCDJKIIBWOGQT-UFYCRDLUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 444.53, ALogP 1.48, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PFMDDCHUGSRIJN-FKBYEOEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 487.6, ALogP 1.54, HBA 7, HBD 2, PSA 105.66, QED 0.49
Compound (SMILES): CNCCN1CCC(c2cc(C)c3[nH]c(-c4c(OC)cccc4OC)nc3c2)CC1
InChIKey: PFOQIHIIOLBCEQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.55, ALogP 3.95, HBA 5, HBD 2, PSA 62.41, QED 0.62
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: MIUJFEWUCGLALV-VABKMULXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 501.63, ALogP 1.93, HBA 7, HBD 2, PSA 105.66, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YLTJCMLZAIRVFF-FHWLQOOXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 445.52, ALogP 0.42, HBA 7, HBD 3, PSA 114.45, QED 0.45
Compound (SMILES): NC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: XCYAUDKMHBMJSP-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Binding affinity to delta-5 saturase in human HepG2 cells by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.38, ALogP 2.22, HBA 5, HBD 1, PSA 79.53, QED 0.88
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: JRJYBZYDJRBFTK-FHWLQOOXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 428.49, ALogP 1, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)nc1
InChIKey: ONUBXRCAOBQBRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel 1
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 395.48, ALogP 3.7, HBA 5, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1
InChIKey: QHTFXHUNNOAYME-BSOSBYQFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 402.45, ALogP 0.61, HBA 6, HBD 3, PSA 111.21, QED 0.5
Compound (SMILES): NCCCCNC(=O)CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: QQKFJAPYPOIWRW-JBZVSFTFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 445.56, ALogP 0.35, HBA 6, HBD 5, PSA 136.79, QED 0.21
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YYMXPNNILUETLE-UFYCRDLUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 459.55, ALogP 0.76, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: GMXIFCSQVFGFBC-ZRTMLZEBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.53, ALogP 1.11, HBA 5, HBD 3, PSA 101.98, QED 0.48
Compound (SMILES): CC(C)C(=O)N(C)C1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: OKGOBXODUWTHAJ-RNLLHNEJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.52, ALogP 0.97, HBA 5, HBD 3, PSA 101.98, QED 0.49
Compound (SMILES): COC(=O)N1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KMMXFFDNBCQBEI-UFYCRDLUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 503.56, ALogP 0.9, HBA 8, HBD 2, PSA 131.96, QED 0.46
Compound (SMILES): CN(C)C(=O)O[C@H]1C[C@H](C(=O)NO)[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)C1
InChIKey: VPNMZNYQFRFELQ-BZSNNMDCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.51, ALogP 0.23, HBA 7, HBD 2, PSA 105.66, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YDJAXPJDHWQNLF-AABGKKOBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 442.52, ALogP 1.39, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC1=CN=CC1)NC(=O)CCCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JYATZOPCEQVXLS-TWHRXLCVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 788.95, ALogP 2.41, HBA 7, HBD 9, PSA 249.54, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O
InChIKey: PZZOHVGUHARWRP-CYXNTTPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonistic activity against mouse MC3R
Measurement: EC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 603.73, ALogP 0.42, HBA 6, HBD 8, PSA 220.97, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccccc1)C(N)=O
InChIKey: ZCUHKWDCXXFSBL-YIQBPBSRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 30220 nM (pChEMBL 4.519999980926514)
Descriptors: MW 587.69, ALogP 0.11, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccccc1F)C(N)=O
InChIKey: TUKHJSCGQURWQQ-ZLBSISGLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 605.68, ALogP 0.25, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): COc1ccccc1/C=C/C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: POHSNDLUDBIGIE-YIQBPBSRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 617.71, ALogP 0.12, HBA 7, HBD 8, PSA 230.2, QED 0.04
Compound (SMILES): COc1ccc(/C=C\C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: JYNLYZMGADFMLF-KYZCJBLDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 617.71, ALogP 0.12, HBA 7, HBD 8, PSA 230.2, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(Cl)c1)C(N)=O
InChIKey: SZZWCXOBVKSYFY-ZUQJSNLJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 622.13, ALogP 0.76, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(N)=O
InChIKey: AVSRZZMIFZBOQS-ZUQJSNLJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 655.68, ALogP 1.13, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1cccc(O)c1)C(N)=O
InChIKey: UXZKJVKZYBANRZ-ZUQJSNLJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 603.68, ALogP -0.18, HBA 7, HBD 9, PSA 241.2, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(O)ccc2[nH]1)C(N)=O
InChIKey: IIIAOCIDACPBMN-OYRHQHFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 616.68, ALogP -0.1, HBA 7, HBD 10, PSA 256.99, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(Cl)cc1)C(N)=O
InChIKey: CVVWWYJPDWRAEB-FULHUOFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 622.13, ALogP 0.76, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(O)cc1)C(N)=O
InChIKey: WVGXIMGLLVHHQR-FULHUOFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 18130 nM (pChEMBL 4.739999771118164)
Descriptors: MW 603.68, ALogP -0.18, HBA 7, HBD 9, PSA 241.2, QED 0.05
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: JYNLYZMGADFMLF-DFQJRSOHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 617.71, ALogP 0.12, HBA 7, HBD 8, PSA 230.2, QED 0.04
Compound (SMILES): N#[11C]c1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: ZULQKQGLUORZDC-HSGWXFLFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.58, QED 0.82
Compound (SMILES): Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(CF)c(C)s3)n2)n1
InChIKey: BHHGCAUKPABREW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]-PYY from human NPYY4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.62, ALogP 4.76, HBA 8, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): CCc1sc(SCc2cc(N3CCOCC3)cc(NCc3cccc(C)n3)n2)nc1CF
InChIKey: OJWQJNHSFUJYHV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]-PYY from human NPYY4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.64, ALogP 5.01, HBA 8, HBD 1, PSA 63.17, QED 0.44
Compound (SMILES): Ic1cccc(O[C@@H](c2ccccc2)[C@H]2CNCCO2)c1
InChIKey: DUYCYXZOEGDUNB-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): Ic1ccccc1O[C@@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: BHMLFPOTZYRDKA-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis
Measurement: Ki = 525.9 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): Ic1ccc(O[C@@H](c2ccccc2)[C@H]2CNCCO2)cc1
InChIKey: SFIZDMBLVRMOCD-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain after 2 hrs by liquid scintillation analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): CN(CCN1CCN(C2COOC2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: PFWZDYSBLPIXBI-GLRZTSSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.49, ALogP 2.2, HBA 4, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4F)cn3)CC2)c2ccncc21
InChIKey: YEGUVPNKCAHYEZ-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibition of human NPY Y2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)ccn23)n(C)c1=O
InChIKey: AOAWROOBGZLWJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.51, ALogP 0.9, HBA 9, HBD 0, PSA 72.71, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCn2ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: RJWDXQQJQDKNAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 0.91, HBA 10, HBD 0, PSA 81.94, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)ccn23)n(C)c1=O
InChIKey: AEQRKKLCVSMSAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum membrane after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.95, ALogP 1.55, HBA 9, HBD 0, PSA 72.71, QED 0.46
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2)CC1
InChIKey: GQBKCNRAKIZTLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum membrane after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.53, ALogP 1.21, HBA 9, HBD 0, PSA 72.71, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: BIQBLMZWRXRLPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.56, ALogP 1.22, HBA 10, HBD 0, PSA 81.94, QED 0.43
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NSAFBDJYALKWHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 469.98, ALogP 1.86, HBA 9, HBD 0, PSA 72.71, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: GANDOFQJHIQVLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki = 813.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 497.6, ALogP 2.57, HBA 9, HBD 0, PSA 72.71, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: IFNDRFYBHSYWBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 527.63, ALogP 2.57, HBA 10, HBD 0, PSA 81.94, QED 0.32
Compound (SMILES): C#Cc1cccc(-c2ccc(CN3CCN(C)CC3)o2)c1Cc1ccc2c(c1C)C=CC2
InChIKey: OLTHFAIHFDAJGG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by IMAP kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.57, ALogP 5.14, HBA 3, HBD 0, PSA 19.62, QED 0.53
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2cccc(C(F)(F)F)c2O)on1
InChIKey: NNDNJRNRAPEWFB-QZTJIDSGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.49, ALogP 6.15, HBA 4, HBD 2, PSA 75.36, QED 0.47
Compound (SMILES): CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1
InChIKey: FPPIDMVDDSIXTQ-ZXPTYKNPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Inhibition of rat MCH1R receptor
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 494.54, ALogP 3.87, HBA 7, HBD 0, PSA 68.95, QED 0.38
Compound (SMILES): CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCCC1
InChIKey: CKHBCJGIALZZLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 331.46, ALogP 3.13, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: MOEMPBAHOJKXBG-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.42, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(=O)N(Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: RQQIFQXOKVSJMS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.39, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: SFQQUBOFNDDLMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.84, ALogP 3.74, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: INDDCTQFCFNYFA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 296.41, ALogP 3.33, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): c1cnc(N(Cc2ccc3ccccc3c2)C2CCNCC2)nc1
InChIKey: GSCMKUDZZALNHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.42, ALogP 3.39, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CC(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: DWBBFNBXAKCWFH-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 268.36, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cnc(NC(=O)C2(C)CCCCC2C)cc1CN1CCOCC1
InChIKey: XIFPDGUTQDJQGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 345.49, ALogP 3.38, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(C1CCCC1)[C@@H]1CCNC1
InChIKey: OSHSXYCWEWJREH-LJQANCHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 308.43, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)CN(C(=O)c1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: CEUJKSVEPJAVKD-GOSISDBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.41, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)CN(C(=O)c1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: CEUJKSVEPJAVKD-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 296.41, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCC(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: RCMGBZYHSPTETA-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.39, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: BZWCJGOYMPDERD-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 509.62, ALogP 5.73, HBA 7, HBD 3, PSA 145.38, QED 0.08
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: DVCVBMAAHFGXPO-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 562.74, ALogP 4.81, HBA 7, HBD 1, PSA 74.35, QED 0.34
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNCc2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: NMPBLSGROAKOMM-HHHXNRCGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 548.75, ALogP 5.17, HBA 7, HBD 1, PSA 57.28, QED 0.32
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: PKYMOQVCDUAWSB-AREMUKBSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 612.82, ALogP 4.71, HBA 8, HBD 0, PSA 82.63, QED 0.29
Compound (SMILES): CCN(C(=O)c1ccc(Cl)c(Cl)c1C)[C@@H]1CCNC1
InChIKey: XQHYQPRYOHIDGH-SNVBAGLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 301.22, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIKey: CMIWIFCLMXWFBM-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 584.76, ALogP 3.97, HBA 8, HBD 1, PSA 91.42, QED 0.36
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C)CC3)C2=O)cc1OC
InChIKey: PCEKCLOOCOQZJD-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 598.79, ALogP 4.32, HBA 8, HBD 0, PSA 82.63, QED 0.33
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC
InChIKey: HNHVMPSSZUKSGA-HHHXNRCGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 626.85, ALogP 5.09, HBA 8, HBD 0, PSA 82.63, QED 0.28
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC
InChIKey: WKSXYCNWZUFKAC-HHHXNRCGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 624.83, ALogP 4.85, HBA 8, HBD 0, PSA 82.63, QED 0.29
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C4CCC4)CC3)C2=O)cc1OC
InChIKey: OALICVBQMFNIMZ-MUUNZHRXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 638.86, ALogP 5.24, HBA 8, HBD 0, PSA 82.63, QED 0.27
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2c(C)n[nH]c2C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: MCLMTVYPCCWVBH-AREMUKBSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 574.73, ALogP 4.09, HBA 7, HBD 2, PSA 103.03, QED 0.33
Compound (SMILES): COc1ccc([C@@H](CCCNC(=O)c2cnoc2C)N2Cc3c(cccc3N3CCN([C@H](C)c4ccccc4)CC3)C2=O)cc1OC
InChIKey: WYGHIDQLPZLSFF-NLGDKJDOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 637.78, ALogP 5.79, HBA 8, HBD 1, PSA 100.38, QED 0.2
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2c[nH]cn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: CLJZHEOPHRWZIL-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 582.73, ALogP 3.02, HBA 8, HBD 2, PSA 120.1, QED 0.31
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cn1
InChIKey: HMHCXYKWVOBPPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 305.42, ALogP 2.6, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O
InChIKey: XYCSUHCWBVIYOT-FYJGNVAPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP 0.71, HBA 12, HBD 2, PSA 126.69, QED 0.46
Compound (SMILES): Cc1c(C(=O)N(C(C)C)[C@@H]2CCNC2)ccc(Cl)c1Cl
InChIKey: WDVSSBLBRVMZEM-LLVKDONJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.24, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(Cl)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: PUAHOGRCDQZHHA-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 565.12, ALogP 4.88, HBA 8, HBD 1, PSA 83.06, QED 0.33
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: XBIUSFLVEVUSLU-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 560.7, ALogP 4.23, HBA 9, HBD 1, PSA 92.29, QED 0.33
Compound (SMILES): CCc1cnc(NC(=O)C(C)(C)CC)cc1CN1CCOCC1
InChIKey: YUXHSFFVUBPHAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 319.45, ALogP 2.85, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21
InChIKey: VARGWBUXBMFVJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in CHOK1 cells assessed as forskolin-induced cAMP production by luciferase assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.84, ALogP 3.44, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): Cc1c(C(=O)N(CC(C)(C)C)[C@H]2CCNC2)ccc(Cl)c1Cl
InChIKey: JVIKPFIJPCEZJS-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 343.3, ALogP 4.15, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: MOEMPBAHOJKXBG-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 68000 nM (pChEMBL 4.166999816894531)
Descriptors: MW 304.42, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1c(CN([C@@H]2CCNC2)S(C)(=O)=O)ccc2cc(F)ccc12
InChIKey: LNIDNIKEDAQTOW-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 336.43, ALogP 2.41, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COCCc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)cc1
InChIKey: NWGBBWJTHKXIFA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.5, ALogP 5.53, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1
InChIKey: WYJCYXOCHXWTHG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): CCCN(C(=O)c1ccc2ccccc2c1)C1CCNCC1
InChIKey: KPOGSLKDEJXGPM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 296.41, ALogP 3.44, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(C1CCC1)C1CCNCC1
InChIKey: AZTPZTRJVCAAMX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 308.43, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)N(C(=O)c1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: ZQHFQDYTXXQENI-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 282.39, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: HZPZVEJWTPAYPU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 318.44, ALogP 2.35, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCN1CCN(c2cccc3c2[C@H]2CCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1
InChIKey: XXLZOSHJTIIOHX-IFMALSPDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 435.57, ALogP 4.27, HBA 5, HBD 0, PSA 45.25, QED 0.7
Compound (SMILES): CCCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cn1
InChIKey: QZIONUOYWZONRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55960 from human cloned CB1 receptor after 120 mins by scintillation spectroscopy
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 319.45, ALogP 2.99, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(C1CCC1)[C@@H]1CCNC1
InChIKey: IMHRUEORWKDPGA-GOSISDBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 294.4, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1
InChIKey: MCPUZZJBAHRIPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to recombinant HIV1 reverse transcriptase by isothermal calorimetry
Measurement: Kd = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.36, ALogP 2.54, HBA 6, HBD 1, PSA 94.86, QED 0.88
Compound (SMILES): CC(C)(O)Cc1ccc2c(c1)c1cc(OCCC3CC3)ccc1c1nc(-c3c(C#N)cc(F)cc3C#N)[nH]c21
InChIKey: PYRKKGOKRMZEIT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TX synthase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 518.59, ALogP 6.91, HBA 5, HBD 2, PSA 105.72, QED 0.23
Compound (SMILES): O=C(NCc1ccc(-n2cnnn2)cc1Cl)c1ccc(OCCC(F)(F)F)nc1
InChIKey: LJFWFXNKDGUYNX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble EH in human HepG2 cells by cellular assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.79, ALogP 2.97, HBA 7, HBD 1, PSA 94.82, QED 0.62
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)c1ccc(OCC(F)(F)F)nc1
InChIKey: CQQHCCHCAFBVMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble EH in human HepG2 cells by cellular assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.17, ALogP 4.26, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccccc1
InChIKey: IFGADUDXQDUHBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 316.74, ALogP 3.28, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(-c3cc4cc(OC)ccc4[nH]c3=O)no2)c1
InChIKey: GRCKKJCZKMRVEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 349.35, ALogP 3.26, HBA 6, HBD 1, PSA 90.24, QED 0.61
Compound (SMILES): Cc1ccc2cc3c(OC(=O)COc4ccccc4)nn(C)c3nc2c1
InChIKey: PMSZFNMDLPXPCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.37, ALogP 3.41, HBA 6, HBD 0, PSA 66.24, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIKey: XFGSFBYQEMRAIB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble EH in human HepG2 cells by cellular assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 436.84, ALogP 3.4, HBA 5, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3sc(C)c(C)c23)o1
InChIKey: JYASBMHTSQDQDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 3.98, HBA 7, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIKey: FPXKSZDQIMNYEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble EH in human HepG2 cells by cellular assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.85, ALogP 2.9, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1
InChIKey: YQFNCZWCKSSKBX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble EH in human HepG2 cells by cellular assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.3, ALogP 4.24, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIKey: KOSGUSSHLPNFHN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble EH in human HepG2 cells by cellular assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.76, ALogP 3.87, HBA 4, HBD 1, PSA 75.01, QED 0.82
Compound (SMILES): O=C(NCc1ccc(Br)cc1OC(F)(F)F)c1ccc(OCCC(F)(F)F)nc1
InChIKey: VLVJWVWVJRMAMD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble EH in human HepG2 cells by cellular assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 487.19, ALogP 5, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(CNC(=O)c3ccc(OCCC(F)(F)F)nc3)cc2)cc1
InChIKey: JAJQVZPJXGJHGZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble EH in human HepG2 cells by cellular assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.49, ALogP 4.41, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): COc1ccc2c(O[C@@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: FKNPFDGOZHGKTD-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 397.44, ALogP 4.49, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COc1ccc2c(O[C@H](C)c3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: FKNPFDGOZHGKTD-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.44, ALogP 4.49, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COc1ccc2c(NCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: XLJQUFRVZDFEAF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.43, ALogP 3.96, HBA 7, HBD 1, PSA 77.23, QED 0.5
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: GZLYPLRRKZCYLV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 383.42, ALogP 3.36, HBA 8, HBD 1, PSA 90.12, QED 0.5
Compound (SMILES): COc1ccc2c(SCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: LSZYMWXOOBDCEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.48, ALogP 4.64, HBA 7, HBD 0, PSA 65.2, QED 0.4
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5ccc(F)c(F)c5)nn34)ccnc2c1
InChIKey: PITVIIACVFAXRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 419.4, ALogP 3.63, HBA 8, HBD 1, PSA 90.12, QED 0.47
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIKey: DPSHYRRSRHVRRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 419.4, ALogP 3.63, HBA 8, HBD 1, PSA 90.12, QED 0.47
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIKey: GTZBFNQZVAGCGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.39, ALogP 3.77, HBA 8, HBD 1, PSA 90.12, QED 0.42