lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCOC[C@H]1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: PXJALOAVEBCCNR-XODKDNOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 358.48, ALogP 2, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): O=C(c1cccc2[nH]ncc12)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIKey: WHNNOHLGTSGBMC-SZUFIYSYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 4247 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.47, ALogP 3.86, HBA 3, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-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 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=S(=O)([O-])O[C@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-ZIJACDJXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal sucrase after 30 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=C(O)c1ccc(COc2cccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)c2)cc1
InChIKey: VDKSZWXBGUWQAQ-HLSVHVALSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human LMW-PTPase isoform 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 564.62, ALogP 6.47, HBA 6, HBD 2, PSA 116.5, QED 0.22
Compound (SMILES): CCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CC(=O)O)Cc4ncc(C(C)(C)C)s4)n3)cc2)cc1
InChIKey: FKGBFRNVTCFMGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition constant
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 605.87, ALogP 8.91, HBA 7, HBD 1, PSA 75.55, QED 0.15
Compound (SMILES): CC1=C(NCCN(C)C)C(=O)c2nc(C)sc2C1=O
InChIKey: GJRKPHKQTQXLFM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human Cdc25C
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 279.37, ALogP 1.26, HBA 6, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): C[C@@]1(Br)C(=O)c2ccccc2S(=O)(=O)[C@@H]1Br
InChIKey: ZQYYSPRKFNDCEX-VHSXEESVSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human Cdc25C
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.05, ALogP 2.53, HBA 3, HBD 0, PSA 51.21, QED 0.66
Compound (SMILES): C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)C[C@@H](O)C1=CC(=O)O[C@H]1O
InChIKey: JOYRNJIWPUZFBJ-IWTVZHICSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: The compound was tested for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 402.58, ALogP 5.06, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
InChIKey: VIQSBJOMLQLAKC-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP1 (222 to 535 residues) expressed in Escherichia coli BL21(DE3)RILcodon+ or BL21(DE3)RPcodon+ using 4-nitrophenylphosphate as substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.45, ALogP 3.06, HBA 8, HBD 2, PSA 154.57, QED 0.32
Compound (SMILES): Cc1ccc(C)n1-c1ccc(O)cc1C(=O)O
InChIKey: BTNJQFIFTBDRAH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)NCCCCCCn1cc(COc2ccc(-c3cc(C(=O)O)no3)c(C3CCCCC3)c2)nn1
InChIKey: IPTMSHPJFXKCBT-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 639.75, ALogP 6.24, HBA 9, HBD 2, PSA 149.44, QED 0.14
Compound (SMILES): O=C(Cn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1ccc(N2CCOCC2)cc1
InChIKey: XDUPIYKMBPUQSZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli cells assessed as p-nitrophenyl phosphate hydrolysis by spectrophotometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 539.55, ALogP 4.24, HBA 9, HBD 3, PSA 142.95, QED 0.28
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(NNC2=C3N=NN=C3C=CC2=O)cc1
InChIKey: DVLOKJMHZLEYCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.27, ALogP 2.08, HBA 6, HBD 2, PSA 78.21, QED 0.64
Compound (SMILES): CCC/C=C1/OC(=O)c2ccccc21
InChIKey: WMBOCUXXNSOQHM-DHZHZOJOSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 188.23, ALogP 3, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
InChIKey: SEKOTFCHZNXZMM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.47, ALogP 3.37, HBA 7, HBD 1, PSA 102.66, QED 0.48
Compound (SMILES): Cc1nc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cn23)no1
InChIKey: OLKGECFEMGIHJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to mTOR by high-throughput binding assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 432.47, ALogP 3.56, HBA 8, HBD 1, PSA 115.28, QED 0.45
Compound (SMILES): CCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: VNRFZHXTMQEXQW-XHDPSFHLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK293 cells assessed as inhibition of [3H]serotonin uptake
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.8, ALogP 3, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: XNZHLLAIQAZMMY-BLLLJJGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK293 cells assessed as inhibition of [3H]serotonin uptake
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 297.83, ALogP 3.39, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P110gamma
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-UHFFFAOYSA-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 after 60 mins
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2ncc(Cl)c2C1
InChIKey: DJUWRNXEJLCKJK-UHFFFAOYSA-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 after 60 mins
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.04, ALogP 5.44, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2ncc(C=O)c2C1
InChIKey: LOJUPRHIDKSORB-UHFFFAOYSA-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 after 60 mins
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 458.61, ALogP 4.6, HBA 5, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1Cc2cccn3ncc(c23)C1
InChIKey: LQCUFDIAPSFACZ-UHFFFAOYSA-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 after 60 mins
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 466.63, ALogP 5.39, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in HEK293 cells co-expressing Galphao1 assessed as incorporation of [35S]GTPgammaS into Galphao1 after 30 mins by scintillation counting
Measurement: EC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor D3.32E mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SHVQHDKBUNJSTP-PEAOEFARSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins
Measurement: Ki = 6714 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1027.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccccc2N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IIIHGTMRSVLZBO-NKUVHBIJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins
Measurement: Ki = 4918 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1146.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)[O-])c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.[Li+].[Li+]
InChIKey: YMHAKXNSUTUDIO-NXAWWMPUSA-L
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1543.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JMZJCWNFJOHULV-ZTYVOHGWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1098.32
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FBFXUJQRBJTYOV-NKUVHBIJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins
Measurement: Ki = 22010 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1154.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NBLUMDFJQQALBR-DRODSASKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins
Measurement: Ki = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1210.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RCKPKSSQWGXFSM-GOCTXPOLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins
Measurement: Ki = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1043.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)[O-])c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)O)c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.[Li+].[Li+]
InChIKey: FTNFSSVLTIZDOZ-YOMPUVKYSA-L
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1559.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: PTZRRMMUCKNVAP-CNPIYYERSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 mins
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1226.53
Compound (SMILES): N#CC1(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3Br)n2)CCOCC1
InChIKey: RIZWZUNPJWSHGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.32, ALogP 4.1, HBA 5, HBD 1, PSA 79.94, QED 0.65
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2F)c1-c1ccccc1
InChIKey: LPHYHEINQFEEGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.45, ALogP 3.79, HBA 5, HBD 1, PSA 79.94, QED 0.72
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Cl)c1-c1ccccc1
InChIKey: DUXNMXKWQIXZAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.9, ALogP 4.3, HBA 5, HBD 1, PSA 79.94, QED 0.68
Compound (SMILES): Cc1c(C(=O)N(C)C2(C#N)CCOCC2)nn(-c2ccccc2Cl)c1-c1ccccc1
InChIKey: YZIGARNHZQBJLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 4.65, HBA 5, HBD 0, PSA 71.15, QED 0.6
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIKey: GBQCPBWPELKWOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.35, ALogP 4.41, HBA 5, HBD 1, PSA 79.94, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCCCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIKey: VZLUFDGAEWMBID-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.38, ALogP 5.57, HBA 4, HBD 1, PSA 70.71, QED 0.55
Compound (SMILES): N#Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIKey: ALUOQYLEURYYTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.33, ALogP 3.98, HBA 6, HBD 1, PSA 103.73, QED 0.61
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2cccc(Br)c2)c1-c1ccccc1
InChIKey: QSCASGULDNMCQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.35, ALogP 4.41, HBA 5, HBD 1, PSA 79.94, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccc(Br)cc2)c1-c1ccccc1
InChIKey: QSJJAHPXXIEMLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 465.35, ALogP 4.41, HBA 5, HBD 1, PSA 79.94, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2I)c1-c1ccccc1
InChIKey: YCKWOXSLVHBVIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.35, ALogP 4.25, HBA 5, HBD 1, PSA 79.94, QED 0.53
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2-c2ccccc2)c1-c1ccccc1
InChIKey: DIYUDJTUIZEVQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 5.32, HBA 5, HBD 1, PSA 79.94, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2F)cc1
InChIKey: GEOLYIQEFDNFIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 434.47, ALogP 3.8, HBA 6, HBD 1, PSA 89.17, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2Br)cc1
InChIKey: ZVRXOXFSMYJETP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor by radioligand binding assay
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.38, ALogP 4.42, HBA 6, HBD 1, PSA 89.17, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCCCC3)nn2-c2ccccc2Br)cc1
InChIKey: VCKIDQVWSDVZCZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor by radioligand binding assay
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.41, ALogP 5.58, HBA 5, HBD 1, PSA 79.94, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2cccc(Br)c2)cc1
InChIKey: LXVHOKDHTVTNLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 495.38, ALogP 4.42, HBA 6, HBD 1, PSA 89.17, QED 0.57
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
InChIKey: GDVQGEPAYBCRBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.36, ALogP 5.09, HBA 4, HBD 1, PSA 63.57, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WUGWDFMSJPJUEZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human wild type PDGFRalpha assessed as [gamma33P]ATP incorporation into poly-Ala-Glu-Lys-Tyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 429.91, ALogP 5.58, HBA 5, HBD 2, PSA 79.8, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: JJGWNUFHPXNGRL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human wild type PDGFRalpha assessed as [gamma33P]ATP incorporation into poly-Ala-Glu-Lys-Tyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 410.48, ALogP 4.3, HBA 6, HBD 3, PSA 105.82, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CNC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ODFUOQFYDRWFBE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human wild type PDGFRalpha assessed as [gamma33P]ATP incorporation into poly-Ala-Glu-Lys-Tyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 486.96, ALogP 4.7, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): C/C=C/C(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: WOJGVNUQOLABAG-HWKANZROSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human wild type PDGFRalpha assessed as [gamma33P]ATP incorporation into poly-Ala-Glu-Lys-Tyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 478.56, ALogP 5.04, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): C=C(C)C(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: WLOZWKJGFIDROX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human wild type PDGFRalpha assessed as [gamma33P]ATP incorporation into poly-Ala-Glu-Lys-Tyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 478.56, ALogP 5.04, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: WNVXQKKSIHKYCX-VIFPVBQESA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.38, ALogP 1.41, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): CC[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: NOAWVMJDSNKUAH-LLVKDONJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 1.8, HBA 7, HBD 3, PSA 118.97, QED 0.67
Compound (SMILES): CC(C)[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: GMHWZMRUVIRLHT-HNNXBMFYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.43, ALogP 2.05, HBA 7, HBD 3, PSA 118.97, QED 0.66
Compound (SMILES): C[C@@H]1CCCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: XWODEDHTMYVLNJ-SNVBAGLBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.4, ALogP 2.56, HBA 6, HBD 3, PSA 109.74, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCO[C@@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: NCSQDKMOKNQGSG-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 2.03, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: CQRFXINTEFATOH-HNNXBMFYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: CQRFXINTEFATOH-OAHLLOKOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCCC3)C2)n1
InChIKey: PKLONJIIVGGTJL-HNNXBMFYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.55, ALogP 2.85, HBA 7, HBD 4, PSA 138.84, QED 0.5
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCC3)C2)n1
InChIKey: JBDVDZJOAKYYCL-AWEZNQCLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 2.46, HBA 7, HBD 4, PSA 138.84, QED 0.51
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GOEBONIOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): C[C@@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GDBMZVCRSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIKey: FBHNLBFMQWTPTN-WBVHZDCISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.55, ALogP 3.89, HBA 7, HBD 4, PSA 124.85, QED 0.36
Compound (SMILES): C[C@@H]1CC[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JOAWBRMGMMCJGS-ZBFHGGJFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.58, ALogP 3.24, HBA 7, HBD 4, PSA 138.84, QED 0.48
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JTGMDPHLGBACAV-YJYMSZOUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 444.5, ALogP 2.42, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: QLCDVXBLLOIZEO-UTKZUKDTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.55, ALogP 3.27, HBA 8, HBD 4, PSA 134.08, QED 0.34
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1
InChIKey: ANERBUIPYRATIP-VLIAUNLRSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.57, ALogP 2.69, HBA 8, HBD 4, PSA 134.08, QED 0.45
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: XXCHHDLPUJYVJU-UTKZUKDTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.6, ALogP 3.08, HBA 8, HBD 4, PSA 134.08, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC(NC(=O)c3ccccc3)C2)n1
InChIKey: YUJACPUEEGUFHA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.5, ALogP 2.58, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-ZDUSSCGKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-CYBMUJFWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: GAMJJHMLLXIWRZ-OCCSQVGLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.54, ALogP 3.07, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
InChIKey: FGVBXWYMYMNXGE-GDBMZVCRSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.59, ALogP 3.73, HBA 8, HBD 3, PSA 125.29, QED 0.53
Compound (SMILES): C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: PCTRICLZSMFSET-GDBMZVCRSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.59, ALogP 3.29, HBA 7, HBD 3, PSA 130.05, QED 0.56
Compound (SMILES): Cc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JZOJBOMGNJTZMY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.27, ALogP 1.49, HBA 5, HBD 3, PSA 106.5, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: VBJULRMRDQBSIN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.32, ALogP 2.31, HBA 5, HBD 3, PSA 106.5, QED 0.66
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: NQVSRBQAHLEDFP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.34, ALogP 2.85, HBA 5, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): COc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: QEYGVZZLTIWTEZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.27, ALogP 1.19, HBA 6, HBD 3, PSA 115.73, QED 0.63
Compound (SMILES): CNc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: FUWKNYZEQAGYBA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.28, ALogP 1.23, HBA 6, HBD 4, PSA 118.53, QED 0.55
Compound (SMILES): CC(C)Nc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: HABRRQSUPGOZTD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.34, ALogP 2, HBA 6, HBD 4, PSA 118.53, QED 0.58
Compound (SMILES): Nc1nc(NC2CCCC2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: LDKHTALMQVJDPD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.38, ALogP 2.54, HBA 6, HBD 4, PSA 118.53, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: GJYHDNFJPKFHRH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.42, ALogP 3.99, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: QWIXHSWNLCNTEE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.38, ALogP 2.76, HBA 4, HBD 2, PSA 78.09, QED 0.77
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
InChIKey: ABBVAIMDGQMDHS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.44, ALogP 3.68, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)ccn1
InChIKey: PQJDGKYKJGBRBM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)ncn1
InChIKey: FHTBSCKDUYIEAH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): CNc1cccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: PIOIZXPRZMZSES-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.5, ALogP 4.33, HBA 4, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CNc1cccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: ZWMOAJRYSFSITR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2cccc(NC3CC3)n2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
InChIKey: SZLUNZPKVMPWTA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src after 10 mins by radiometric phosphate incorporation assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 429.52, ALogP 4.25, HBA 5, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: FLYUZXCAEXNRKM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: IVBBODPPELNFAD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: VUZHFVNCCBPHDB-DEOSSOPVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.59, ALogP 3.8, HBA 6, HBD 3, PSA 93.36, QED 0.48
Compound (SMILES): CNc1cc(F)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: NZDYHNKIVWAKJP-VWLOTQADSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.6, ALogP 4.54, HBA 5, HBD 3, PSA 80.47, QED 0.45
Compound (SMILES): CNc1cc(C#N)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: WQFCZTFEEFAYIY-SANMLTNESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 496.62, ALogP 4.27, HBA 6, HBD 3, PSA 104.26, QED 0.45
Compound (SMILES): O=C1NC(=S)NC(=O)C1C(=O)Nc1ccccc1
InChIKey: JARCFMKMOFFIGZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Cellular Uptake Assay : URAT1 (SLC22A12) activity was evaluated in a cellular uptake assay using a 96-well plate with stably transfected URAT-1/CHO cells. 3H-orotate was used as the test transport agent, which was measured in a liquid scintillation counter, using benzbromarone as a positive control, and DMSO and non-transfected CHO cells as negative controls (Solvo Biotechnology, Boston, Mass.). Over 7 concentrations (range, 0.01 to 150 μM), a semi-log plot (percent relative transport of oratate vs. time) was generated to determine the concentration at which 50% inhibition was observed (i.e., the IC50).
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 263.28, ALogP -0.23, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2I)cc1
InChIKey: XRGMWXYHDFRREL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 553.36, ALogP 3.83, HBA 7, HBD 1, PSA 112.96, QED 0.48
Compound (SMILES): COc1ccc(-c2c(Br)c(C(=O)NC3(C#N)CCOCC3)nn2-c2cccc(Br)c2)cc1
InChIKey: CKNHQZFDOIAZLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 560.25, ALogP 4.88, HBA 6, HBD 1, PSA 89.17, QED 0.48
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccc(F)cc1
InChIKey: VSIACOBQBILWPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.34, ALogP 4.55, HBA 5, HBD 1, PSA 79.94, QED 0.59
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1cccc(F)c1
InChIKey: CEKDBOWXFYQVFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.34, ALogP 4.55, HBA 5, HBD 1, PSA 79.94, QED 0.59
Compound (SMILES): Nc1nc(Nc2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: JIJYWPGTRDMEFZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.36, ALogP 2.93, HBA 6, HBD 4, PSA 118.53, QED 0.46
Compound (SMILES): CN(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: IYWBGQMZDRCNAW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.31, ALogP 1.25, HBA 6, HBD 3, PSA 109.74, QED 0.65
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC2)n1
InChIKey: YVNIOYKTDJGJGM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 1.78, HBA 6, HBD 3, PSA 109.74, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCCC2)n1
InChIKey: YVFNRXBPVWUZRV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.38, ALogP 2.17, HBA 6, HBD 3, PSA 109.74, QED 0.67
Compound (SMILES): CCOc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIKey: MTEMDBANNKNPMC-VBKFSLOCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.39, ALogP 4.15, HBA 3, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cccc(Cl)c3)S2)cc1
InChIKey: HDAMYDZDGGOCEE-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.81, ALogP 4.71, HBA 2, HBD 0, PSA 29.43, QED 0.75
Compound (SMILES): COc1cc(Cl)cc(/C=C2\SC(c3ccccc3)=NC2=O)c1O
InChIKey: GLHVXTUPIGWXRE-ZSOIEALJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.81, ALogP 4.12, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\SC(c3ccccc3)=NC2=O)c1O
InChIKey: CVOOZMVRMIQHQN-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 311.36, ALogP 3.46, HBA 4, HBD 1, PSA 58.89, QED 0.88
Compound (SMILES): COc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc([N+](=O)[O-])c1O
InChIKey: XBTFLDWDXOUUKS-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.36, ALogP 3.37, HBA 6, HBD 1, PSA 102.03, QED 0.51