lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[n+]1ccccc1CN(C(C)=O)C(=O)OCC1COC(OCCC(c2ccccc2)c2ccccc2)C1.[I-]
InChIKey: OJVYMIPIMXXEOA-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 517.65, ALogP 5.08, HBA 5, HBD 0, PSA 68.95, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCn1c(=O)c2cc3c(=O)[nH]c(=O)c3cc2c1=O)C(=O)O
InChIKey: DXBIPBLPCDPKOH-VJBWXMMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 591.62, ALogP -0.24, HBA 9, HBD 5, PSA 196.53, QED 0.14
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC)[C@H]1NC(C)=O
InChIKey: JPSIECUFNYIDPF-IACUBPJLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.41, ALogP 0.1, HBA 5, HBD 3, PSA 107.97, QED 0.58
Compound (SMILES): c1ccc(CCCC2CCN(C[C@H]3CN4OC5(CCCCC5)C[C@H]4[C@@H]3c3ccccc3)CC2)cc1
InChIKey: SFEOCRUUVGRXGC-RWSKJCERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.72, ALogP 6.84, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): c1ccc(C2CCN(C[C@H]3CN4OC5(CCCCC5)C[C@H]4[C@@H]3c3ccccc3)CC2)cc1
InChIKey: GGVXVASTOBIZMI-HZFUHODCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 430.64, ALogP 5.99, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: IDQBQJRMSPLCMF-UXBLZVDNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 430.92, ALogP 2.81, HBA 4, HBD 1, PSA 86.37, QED 0.67
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO
InChIKey: NZNFLUOJACWZKX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 505.02, ALogP 2.93, HBA 7, HBD 1, PSA 95.74, QED 0.44
Compound (SMILES): CCCCC1CCc2cc(O)cc3c(CCN4CCN(c5cc(C)ccn5)CC4)c(C)n1c23
InChIKey: GLTHSRFPHHLMIW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against partially-purified Guinea pig PMN 5-lipoxygenase
Measurement: IC50  900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 446.64, ALogP 5.4, HBA 5, HBD 1, PSA 44.53, QED 0.53
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C(=O)OCOC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: UFIJIRPIWRPVQR-PBNFGYOVSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (morn)
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1276.67
Compound (SMILES): CCOC(=O)/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: DKOPDPKIQVPATR-ZDGNIVLOSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1260.67
Compound (SMILES): O=c1oc(-c2ccccc2[N+](=O)[O-])nc2ccccc12
InChIKey: DWCFIKGNUJGZBZ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 268.23, ALogP 2.76, HBA 5, HBD 0, PSA 86.24, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1-c1nc2ccccc2c(=O)o1
InChIKey: VLQRLLSNPNVQLE-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 267.24, ALogP 2.55, HBA 4, HBD 1, PSA 80.4, QED 0.77
Compound (SMILES): COc1ccccc1-c1nc2ccccc2c(=O)o1
InChIKey: UAVIZUPEDGFRTN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Compound was evaluated for percentage inhibitory activity against C1r serine protease in assay 1.
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 253.26, ALogP 2.86, HBA 4, HBD 0, PSA 52.33, QED 0.7
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: XRAGTWOVABKXJS-SGNDLWITSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 538.65, ALogP 2.56, HBA 6, HBD 4, PSA 144.91, QED 0.29
Compound (SMILES): CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: LCBWCCNJDCTZTP-DQEYMECFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 555.7, ALogP 2.62, HBA 7, HBD 2, PSA 114.04, QED 0.27
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc(Cl)c3)n2)cc1
InChIKey: WYEOCWCFOOXSMR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 360.8, ALogP 5.32, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: RYSAYSVPZRGKCW-SFTDATJTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.67, ALogP 3.27, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1
InChIKey: BVJMYPXCAYDMBJ-KYJUHHDHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 560.76, ALogP 5.99, HBA 5, HBD 2, PSA 84.5, QED 0.21
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3C[C@H](C)OC3=O)O2)O1
InChIKey: OPCHTBZFOMVDTA-NLTDZIPZSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 624.94, ALogP 7.94, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CC(C)(C)c1cc(CC2NC(=O)[C@@H](NC(=O)C(N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)ccc1O
InChIKey: RRXAKVUZGASTMY-BQCMWAFGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 565.72, ALogP 1.58, HBA 6, HBD 6, PSA 162.65, QED 0.31
Compound (SMILES): CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIKey: ODTOBENNZQIDCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.59, HBA 6, HBD 0, PSA 92.47, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nccc3cccnc23)c1
InChIKey: OMRFTRYPQRVACI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.25, ALogP 3.21, HBA 4, HBD 0, PSA 68.92, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2nc(-c3ccc(C(=O)O)cc3)cc3cccnc23)c1
InChIKey: HDSKSSPIAVPTNS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.37, ALogP 4.53, HBA 4, HBD 1, PSA 86.87, QED 0.59
Compound (SMILES): NC1=NC(c2cccc(Oc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: HEARZUMQNUJZRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): Cc1ccccc1-c1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: BMEOUAVDMLIXQF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.37, ALogP 5.18, HBA 4, HBD 0, PSA 68.92, QED 0.38
Compound (SMILES): O=c1oc(Cc2ccccc2I)nc2ccccc12
InChIKey: PNXOPVCYIODAON-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.15, ALogP 3.38, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2cc([N+](=O)[O-])ccc12
InChIKey: RSARXMAIDILOCC-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 394.12, ALogP 3.37, HBA 5, HBD 0, PSA 86.24, QED 0.38
Compound (SMILES): COc1cc2nc(-c3ccccc3I)oc(=O)c2cc1OC
InChIKey: HKRJBRGRGFMQJI-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 409.18, ALogP 3.48, HBA 5, HBD 0, PSA 61.56, QED 0.62
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCCNc2ccc(C(=O)O)cc2)n1
InChIKey: PUFJNKGTWMUHMS-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.35, ALogP 2.16, HBA 9, HBD 5, PSA 162.82, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc(NCCCCNc2nc(N)nc(O)c2N=O)cc1
InChIKey: QGIRSNGJDGKOFV-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.4, ALogP 2.64, HBA 10, HBD 4, PSA 151.82, QED 0.28
Compound (SMILES): CC[n+]1ccccc1CN(C(C)=O)C(=O)OCC1COC(OCCCCCCOCc2ccc(-c3ccccc3)cc2)C1.[I-]
InChIKey: LTJGJBWBPHSJRA-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 589.75, ALogP 6.3, HBA 6, HBD 0, PSA 78.18, QED 0.14
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: LJHMLLJIVTYZAV-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 577.7, ALogP 4.65, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)CCN1CCOCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: BQHLYOPBOIAECI-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 600.74, ALogP 2.75, HBA 9, HBD 1, PSA 113.27, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)CC1CCCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: IQWJNZVQZKBYCX-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 563.67, ALogP 4.54, HBA 7, HBD 1, PSA 100.8, QED 0.34
Compound (SMILES): NC1=NC(c2cccc(Oc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: YDXKQVGSUIURRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): COc1ccc2nc(-c3ccccc3I)oc(=O)c2c1
InChIKey: MRDRPTZXNLZTEZ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.15, ALogP 3.47, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): Cc1ccc2c(=O)oc(-c3ccccc3I)nc2c1
InChIKey: REDGKVBOUYXRLD-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 363.15, ALogP 3.77, HBA 3, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): Cc1ccc2nc(-c3ccccc3I)oc(=O)c2c1
InChIKey: XQOKPVZGYQLUQC-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.15, ALogP 3.77, HBA 3, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): Nc1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: QEROEWFWSVQFIF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.26, ALogP 2.79, HBA 5, HBD 1, PSA 94.94, QED 0.57
Compound (SMILES): CNC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: XSZFUUHZPTXVJI-UXHICEINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.54, ALogP 1.15, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): CNC(=O)C(NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)c1ccccc1
InChIKey: IZXHKSIJYAXOFC-DUGVZXTISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 558.64, ALogP 2.89, HBA 6, HBD 4, PSA 144.91, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: OMXCPVVQAGTBGJ-PVHODMMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 588.66, ALogP 2.46, HBA 7, HBD 5, PSA 165.14, QED 0.19
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2[nH]cccc-2n1
InChIKey: GKLBWLVVFREZNG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 460.97, ALogP 3.42, HBA 5, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCOC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: XREAALYYVJBERW-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 603.91, ALogP 8.9, HBA 5, HBD 0, PSA 68.95, QED 0.08
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2cc3ccccc3cc12
InChIKey: XFNPMJKSZRHXQE-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.19, ALogP 4.61, HBA 3, HBD 0, PSA 43.1, QED 0.35
Compound (SMILES): Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(O)cc35)CCC4)CC2)c1
InChIKey: BXUGBWPQUAEUKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity uM
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 390.53, ALogP 3.67, HBA 5, HBD 1, PSA 44.53, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: CBNRXBOSORWJKD-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 563.67, ALogP 4.54, HBA 7, HBD 1, PSA 100.8, QED 0.36
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1cccc(F)c1
InChIKey: ZPYLLHLHJRMHKM-RPBOFIJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 519.57, ALogP 3.74, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): NC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: AEUZJUMNQCESKW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): CCOC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: ZGRQVSQROUYMDL-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.42, ALogP 1.88, HBA 5, HBD 0, PSA 68.95, QED 0.7
Compound (SMILES): Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)C(=O)C3)ccc12
InChIKey: XDIATWSNZOWPMB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity (in vitro) towards human Coagulation factor X was determined at 10 mg/kg peroral dose
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.99, ALogP 3.11, HBA 8, HBD 1, PSA 109.49, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIKey: CWZPJPLVHJFENV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 379.32, ALogP 3.4, HBA 6, HBD 0, PSA 92.94, QED 0.51
Compound (SMILES): O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: ATZNQQCXCDUFKO-XBXARRHUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of compound toward human Coagulation factor X was evaluated
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 436.95, ALogP 2.87, HBA 5, HBD 1, PSA 86.37, QED 0.67
Compound (SMILES): CCOCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: GCOYDQKIPNDQSX-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 539.61, ALogP 3, HBA 8, HBD 1, PSA 110.03, QED 0.35
Compound (SMILES): CC[n+]1ccccc1CN(C(C)=O)C(=O)OCC1COC(OCCCCCCOCCCCCc2ccccc2)C1.[I-]
InChIKey: RUXXZJSRZXKREA-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 569.76, ALogP 5.85, HBA 6, HBD 0, PSA 78.18, QED 0.16
Compound (SMILES): CC[n+]1ccccc1CN(C(C)=O)C(=O)OCC1COC(OCCCCCCOCCCc2ccccc2)C1.[I-]
InChIKey: QXEXKTAANWMSPZ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 541.71, ALogP 5.07, HBA 6, HBD 0, PSA 78.18, QED 0.21
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1nnn(C)n1
InChIKey: SHHQJBCQHBRODF-UXHICEINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 507.55, ALogP 1.12, HBA 9, HBD 3, PSA 159.41, QED 0.32
Compound (SMILES): NCCCN1CCN(c2ccccc2)CC1
InChIKey: KNLCRNWJXCLJHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 219.33, ALogP 1.16, HBA 3, HBD 1, PSA 32.5, QED 0.82
Compound (SMILES): Oc1nc(O)c(I)c(NCc2ccccc2)n1
InChIKey: XDTXBEGCSPNEIV-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the absence of dGTP using DNA Polymerase assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.12, ALogP 2.1, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): Oc1nc(O)c(Br)c(NCc2ccccc2)n1
InChIKey: SLPLXDQXLWOWDS-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the absence of dGTP using DNA Polymerase assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.12, ALogP 2.26, HBA 5, HBD 3, PSA 78.27, QED 0.81
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c(=O)[nH]1
InChIKey: NICDNOIBRSLZKW-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the absence of dGTP using DNA Polymerase assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.22, ALogP 0.07, HBA 4, HBD 3, PSA 90.64, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)C2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)(c3ccccc3)CC2)cc1
InChIKey: UGZHFBYZXYHYQD-BHWWHQGISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 617.75, ALogP 6.69, HBA 4, HBD 4, PSA 124.6, QED 0.15
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)cc3cccnc23)c1
InChIKey: SRVUGPYWYLBZNI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 327.34, ALogP 4.87, HBA 4, HBD 0, PSA 68.92, QED 0.4
Compound (SMILES): NC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: SHTBKDRNGQHNDH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3cccnc3)cc3cccnc23)c1
InChIKey: FSRCBTSVLQDXOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.33, ALogP 4.27, HBA 5, HBD 0, PSA 81.81, QED 0.41
Compound (SMILES): Cc1ccc(C)c(C(=O)N[C@H](C)C(=O)N2CCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)c1
InChIKey: DVYOIDOBXJZJMP-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 591.73, ALogP 4.96, HBA 7, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): N/C1=N/CCCCCCC1
InChIKey: NHHGJWDDKUEZBV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 140.23, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCO1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: OMOVFSOWXBMKNT-CJFMBICVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 551.62, ALogP 3.14, HBA 8, HBD 1, PSA 110.03, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: FQJOALWXRJKJFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 331.37, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.73
Compound (SMILES): CCCC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCC)CCc1ccccc1
InChIKey: JFCFUGPGBPMRPY-PWIZWCRZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 417.51, ALogP 1.45, HBA 5, HBD 3, PSA 121.96, QED 0.53
Compound (SMILES): c1ccc(C2CCN(C[C@@H]3[C@@H](c4ccccc4)CN4O[C@H](c5ccccc5)C[C@@H]34)CC2)cc1
InChIKey: XCTHXSXPXQNXKY-XAZDILKDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.62, ALogP 6.03, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): c1ccc(CCCC2CCN(C[C@@H]3[C@@H](c4ccccc4)CN4O[C@H](c5ccccc5)C[C@@H]34)CC2)cc1
InChIKey: WZASNUCKAQFVFE-FYZVQMPESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.7, ALogP 6.88, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: AAVJWYXBVYXAAN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 313.38, ALogP 3.72, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CCC)CCO
InChIKey: AMQKYUDWPCUALW-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.62, ALogP 6.36, HBA 2, HBD 1, PSA 40.54, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)CC
InChIKey: SVNMOASEXDAETI-ZLKJLUDKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.41, ALogP 0.22, HBA 5, HBD 3, PSA 121.96, QED 0.58
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=CC[C@H]1NC(C)=O
InChIKey: FDXALHXJQSHZNH-SJLPKXTDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.44, ALogP 1.73, HBA 4, HBD 2, PSA 95.94, QED 0.72
Compound (SMILES): Cn1c2c(c3ccccc31)C(=O)C(CN1CC=C(c3c[nH]c4ccccc34)CC1)CC2
InChIKey: ZTZHOHVSQXWIGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonism of 5-HT2A receptor of rat tail artery
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 409.53, ALogP 5.19, HBA 3, HBD 1, PSA 41.03, QED 0.51
Compound (SMILES): c1ccc(CCn2nnc3c(NC4CCCC4)ncnc32)cc1
InChIKey: QTFQTYFNOCOJGM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 308.39, ALogP 2.82, HBA 6, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)C1CCCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: XWJALRTWHRVVPD-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 549.65, ALogP 4.15, HBA 7, HBD 1, PSA 100.8, QED 0.38
Compound (SMILES): Nc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIKey: XAMQDVKTSUBZHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 345.41, ALogP 2.51, HBA 7, HBD 2, PSA 94.54, QED 0.52
Compound (SMILES): O=C(O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: NVNOZTZNKBRSDF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 519, ALogP 3.02, HBA 7, HBD 1, PSA 112.81, QED 0.42
Compound (SMILES): Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: TVKPIDAZMYJGTO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475, ALogP 3.47, HBA 6, HBD 0, PSA 75.51, QED 0.45
Compound (SMILES): COc1ccc(OCCCNc2nc(N)nc(O)c2N=O)cc1
InChIKey: AUZQQZSJWLADNX-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.32, ALogP 2.05, HBA 9, HBD 3, PSA 131.95, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: GVPPLEUEJYSEOK-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 632.56, ALogP 5.65, HBA 7, HBD 1, PSA 100.8, QED 0.27
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: ALNCEGZMYYLYMF-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 598.12, ALogP 4.99, HBA 7, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: CZWOPRGALMNIIB-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 646.59, ALogP 6.04, HBA 7, HBD 1, PSA 100.8, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(Cc4ccccc4)n3)c(F)c2)CC1
InChIKey: NZIWWXXYJYDWBM-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.64, ALogP 4.18, HBA 8, HBD 1, PSA 113.94, QED 0.27
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)OC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: SHCGDZWYXUVNNK-LHCCYJQJSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1248.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CC)CCO
InChIKey: ZKXQQBCGUNURKP-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.6, ALogP 5.97, HBA 2, HBD 1, PSA 40.54, QED 0.25
Compound (SMILES): CC1CCCC(Nc2ncnc3c2nnn3Cc2ccccc2Cl)C1
InChIKey: YOQCHWGMJSBDOY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 356.86, ALogP 3.91, HBA 6, HBD 1, PSA 68.52, QED 0.77
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1Br
InChIKey: XAUXGRLSCPRSGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Reversible competitive inhibition of prostaglandin G/H synthase 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 285.18, ALogP 3.84, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1[N+](=O)[O-]
InChIKey: CWEVDEPZGZGJPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Reversible competitive inhibition of prostaglandin G/H synthase 1
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 251.28, ALogP 2.98, HBA 3, HBD 1, PSA 80.44, QED 0.64
Compound (SMILES): c1ccc(CCn2nnc3c(NC4CCCCC4)ncnc32)cc1
InChIKey: HBTXJYHOTKYHNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 322.42, ALogP 3.21, HBA 6, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): Nc1ccc(CNc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIKey: ZGGBYQHVORJWTK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 331.38, ALogP 2.46, HBA 7, HBD 2, PSA 94.54, QED 0.55
Compound (SMILES): COC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: QTWOUIZTPSVGGJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 533.03, ALogP 3.11, HBA 8, HBD 0, PSA 101.81, QED 0.35
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCOc2ccc([N+](=O)[O-])cc2)n1
InChIKey: BNCPMPMXSHXOQK-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.29, ALogP 1.95, HBA 10, HBD 3, PSA 165.86, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(OCCCNc2nc(N)nc(O)c2N=O)cc1
InChIKey: RMQKKDQSWMICRC-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.39, ALogP 1.45, HBA 10, HBD 3, PSA 156.86, QED 0.46
Compound (SMILES): CCCCOc1ccc(OCCCNc2nc(N)nc(O)c2N=O)cc1
InChIKey: MPVGBTCWEYQBBX-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 361.4, ALogP 3.22, HBA 9, HBD 3, PSA 131.95, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CCCCC4)n3)c(F)c2)CC1
InChIKey: UYRJATNVESIING-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 567.66, ALogP 4.64, HBA 8, HBD 1, PSA 113.94, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: IDWWRQHTZWPOJT-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 567.66, ALogP 4.32, HBA 8, HBD 1, PSA 113.94, QED 0.34
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)OCSC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: CBXPNIDHSZVIOM-PXLBXFLTSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1294.75
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)OCCF)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: SQMYPHADWGNJNF-PXLBXFLTSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay
Measurement: IC50 = 1539 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1280.68
Compound (SMILES): C#CCN(CC#C)CC#C
InChIKey: ZHOBJWVNWMQMLF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 131.18, ALogP 0.19, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): Cn1c2c(c3ccccc31)C(=O)C(CN1CCN(c3ccc(F)cc3)CC1)CC2
InChIKey: VGCKAIDEVPRLTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonism of 5-HT2A receptor of rat tail artery
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.49, ALogP 3.88, HBA 4, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): C/N=c1\nc(-c2ccccc2)n(-c2cccc(C)c2)s1
InChIKey: CLDGOQBKIYWYSE-WUKNDPDISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective concentration for displacement of [3H]CCPA from human A1 adenosine receptor after 60 min
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 281.38, ALogP 3.44, HBA 4, HBD 0, PSA 30.18, QED 0.71
Compound (SMILES): NC1=NCCC1
InChIKey: NJBMZYSKLWQXLJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 84.12, ALogP 0.14, HBA 2, HBD 1, PSA 38.38, QED 0.45
Compound (SMILES): Clc1ccccc1Cn1nnc2c(NCC3CCCCC3)ncnc21
InChIKey: SKIMSFAMJQLBQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.86, ALogP 3.92, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C(=O)OC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: PXLRDWAHUZQVBZ-OTPTUUESSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1246.64
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(C[C@@H]2[C@@H](c3ccccc3)CN3O[C@H](c4ccccc4)C[C@@H]23)CC1
InChIKey: WIIDGEGJDZSGHC-FYZVQMPESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 539.72, ALogP 6.27, HBA 5, HBD 0, PSA 45.25, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: BAOSTAGMWRQRGC-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 579.67, ALogP 4.05, HBA 8, HBD 2, PSA 121.03, QED 0.33
Compound (SMILES): Cn1c2c(c3ccccc31)C(=O)C(CN1CCC(C(=O)c3ccccc3)CC1)CC2
InChIKey: KOVWQMSGPHHQID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonism of 5-HT2A receptor of rat tail artery
Measurement: Kd = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 400.52, ALogP 4.52, HBA 4, HBD 0, PSA 42.31, QED 0.6
Compound (SMILES): CC(C)C(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: KSPSQORQPNZJBF-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.61, ALogP 3.62, HBA 7, HBD 1, PSA 100.8, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C)C(=O)N2CCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)c1
InChIKey: FKFNPDWKMRHARB-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 577.7, ALogP 4.65, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: LSLKPVQOFVGVSL-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 606.74, ALogP 4.41, HBA 8, HBD 1, PSA 104.04, QED 0.3
Compound (SMILES): CC(C)CCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: UDXQIFUTTZBFQK-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 557.71, ALogP 4.46, HBA 7, HBD 1, PSA 100.8, QED 0.36