lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: KTMNZPRFXMCADV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 340.42, ALogP 3.72, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CC(/C=C/C(=O)O)=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: DNOUICUEXMCSDS-KOZLLTOOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.56, ALogP 6.47, HBA 5, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): CC(C)c1cc(Oc2ccc(NC(=O)C(=O)O)cc2)ccc1O
InChIKey: IYFXIQOKIGTZTQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 315.33, ALogP 3.33, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): CC(=O)N[C@H](C(=O)[C@H](CCC(=O)O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: UCOOBDFWINOREP-QEETYVBOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 643.73, ALogP 4.28, HBA 6, HBD 5, PSA 161.9, QED 0.16
Compound (SMILES): CC(Nc1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1)C(=O)O
InChIKey: LNFCAMOHEJAHKM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 384.26, ALogP 5.5, HBA 4, HBD 3, PSA 78.79, QED 0.61
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NCC(=O)O)cc2Cl)ccc1O
InChIKey: CTNFCDIJTMBRPS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 370.23, ALogP 5.11, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1C2CC3CC(C2)CC1C3)C(=O)O
InChIKey: UDLGWRNZMFEOSH-KCSSXMTESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.6, ALogP 6.4, HBA 5, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): CN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: QKIVRALZQSUWHH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 258.27, ALogP -0.16, HBA 4, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(C#CCCCC#N)cc1OC2(C)C
InChIKey: GPXJGXGWNQNGGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 335.45, ALogP 5.05, HBA 3, HBD 1, PSA 53.25, QED 0.47
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cccc1OC2(C)C
InChIKey: BASZVWQQTWCPJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 244.33, ALogP 4, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): CCCCCC#Cc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: PYCLMAJRHLLHNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 338.49, ALogP 5.93, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: RAXXNRHNSSEZHQ-SRVKXCTJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.47, ALogP 1.22, HBA 6, HBD 4, PSA 150.9, QED 0.34
Compound (SMILES): O=C(O)C1CCC(=NOC(c2ccc(OCc3ccc4ccccc4n3)cc2)C2CCCCC2)CC1
InChIKey: ADULNGOVQXYXNT-MKCFTUBBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.61, ALogP 7.08, HBA 5, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): CN(C)CCSc1cccc(C2(O)CCCCC2)n1
InChIKey: NJQKIZFGISMHHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displacement of [3H]5-HT radioligand from the cloned receptor expressed in HeLa cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 280.44, ALogP 2.89, HBA 4, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): COc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccccc3)oc2c1
InChIKey: IXJJJDBWGBTNJP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.36, ALogP 3.71, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): CC(C)C1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: RXPAPCCJXCSKEB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: ZRFBRXIIMGWDFH-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 453.46, ALogP 1.6, HBA 8, HBD 5, PSA 178.97, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2oc(C)nc2-c2ccc(F)cc2)cc1
InChIKey: CDDVIIQSCCZVKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 4.25, HBA 4, HBD 0, PSA 60.17, QED 0.71
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: AEMREVUQYDCWAW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CN(C)CCSc1cccc(C2CCCCC2)n1
InChIKey: QPILPLUOWCUQIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displacement of [3H]5-HT radioligand from the cloned receptor expressed in HeLa cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 264.44, ALogP 3.78, HBA 3, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: BNHYAXPSLKKWBD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): Cc1nc(-c2ccc(Cl)s2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: RGANEMJXHWAHQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.84, ALogP 3.68, HBA 5, HBD 1, PSA 86.19, QED 0.78
Compound (SMILES): Cc1nc(C2CCCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: GPXXPSBIFFHUIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.45, ALogP 4.49, HBA 4, HBD 0, PSA 60.17, QED 0.78
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: SKJYINOHXUZOKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: FDDMHKFXNLKISO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1
InChIKey: GSCAICSUTUHIKD-JZGSEIKYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 542.64, ALogP 4.04, HBA 6, HBD 2, PSA 119.91, QED 0.37
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: DXDPLFACQXKHBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 4.1, HBA 4, HBD 0, PSA 60.17, QED 0.85
Compound (SMILES): CN(C)CCSc1nc(C(C)(C)C)cs1
InChIKey: OSPHUVJGYFZGRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displacement of [3H]5-HT radioligand from the cloned receptor expressed in HeLa cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 244.43, ALogP 3.09, HBA 4, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2Cl)cc1
InChIKey: KLLKYTJZILMXAD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.97, ALogP 5.1, HBA 5, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
InChIKey: JRNLGRIRDACEEA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.88, ALogP 4.25, HBA 7, HBD 2, PSA 113.35, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: RQMJGCSUBDMHRC-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 612.15, ALogP 5.38, HBA 7, HBD 1, PSA 100.8, QED 0.29
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NC1CCCc2ccccc21
InChIKey: QQTWJGZZLJPVHO-OEBVTXOESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 541.65, ALogP 4.48, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: SQJGTVKPWANJGI-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Ability to inhibit thymidylate synthase derived from Lactobacillus casei
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 479.45, ALogP 0.4, HBA 10, HBD 5, PSA 204.75, QED 0.25
Compound (SMILES): CN(C)CCSc1cccc(Br)n1
InChIKey: ONJJIEKDZQAGJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displacement of [3H]5-HT radioligand from the cloned receptor expressed in HeLa cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 261.19, ALogP 2.5, HBA 3, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): CN(C)CCSc1cccc(-c2ccccc2)n1
InChIKey: KYRANNSMDBEVPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displacement of [3H]5-HT radioligand from the cloned receptor expressed in HeLa cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 258.39, ALogP 3.4, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CN(C)CCSc1ccnc(-c2ccccc2)c1
InChIKey: WIFFKTZAFMHJEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displacement of [3H]5-HT radioligand from the cloned receptor expressed in HeLa cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 258.39, ALogP 3.4, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N(C)Cc1ccccc1
InChIKey: PCKJJBIMKAITOP-FTJBHMTQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 515.61, ALogP 3.94, HBA 5, HBD 2, PSA 107.02, QED 0.37
Compound (SMILES): CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
InChIKey: MWYHLEQJTQJHSS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: The compound was tested for binding affinity against Cysteinyl leukotriene D4 receptor in guinea pig lung membrane
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.38, ALogP 2.46, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCc2ccccc2C1
InChIKey: PEYDLXUGPQEGEZ-SXOMAYOGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 527.62, ALogP 3.87, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CC(C)C[C@@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NC(C)c1ccccc1
InChIKey: UAZHKINNICKCCP-VTFDQJKESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 515.61, ALogP 4.16, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: DTMMAGTUWSXMSQ-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 602.71, ALogP 4.6, HBA 8, HBD 1, PSA 124.59, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CCCO4)n3)c(F)c2)CC1
InChIKey: MXZBLJQANKORGT-PHSANKKPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 555.61, ALogP 3.44, HBA 9, HBD 1, PSA 123.17, QED 0.37
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCO)n1
InChIKey: URNIAKXYUQJBFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 278.74, ALogP 1.89, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: XUIBIPYYOOBIOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCN1CCOCC1
InChIKey: OVKVSVACJPYFHM-ULNSLHSMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 637.78, ALogP 2.26, HBA 8, HBD 4, PSA 157.38, QED 0.2
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)C(=O)O
InChIKey: QWIPRZJIZDEZJZ-ZNZIZOMTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 651.56, ALogP 3.52, HBA 6, HBD 4, PSA 144.91, QED 0.21
Compound (SMILES): CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: LGAMBGLWTORDNW-ZRBLBEILSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 581.67, ALogP 0.57, HBA 7, HBD 6, PSA 209.31, QED 0.08
Compound (SMILES): O=c1c2ccccc2oc2cc(Cn3ccnc3)ccc12
InChIKey: GFCUIFVKCOEHQN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 30 mins by HPTLC analysis
Measurement: IC50 = 344.1 nM (pChEMBL 6.460000038146973)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: VNBZOAOCXAFRJW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 286.33, ALogP 1.8, HBA 6, HBD 2, PSA 104.12, QED 0.64
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCO)n1
InChIKey: YZNAOFOUJPSQCR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 244.3, ALogP 1.23, HBA 5, HBD 3, PSA 98.05, QED 0.75
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JQLXDOJOBIARNA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: POJCBBWXTMJTRM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)O
InChIKey: IPBUPOIKMNEPGS-ULNSLHSMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 598.7, ALogP 3.27, HBA 6, HBD 4, PSA 144.91, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: XJRXDJKXSDLZCA-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 595.69, ALogP 4.87, HBA 7, HBD 1, PSA 100.8, QED 0.32
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1cccnc1
InChIKey: ICYVDMBWMGFEMP-RPWUZVMVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 502.57, ALogP 2.99, HBA 6, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)cc1
InChIKey: VOTCSLPLSNWCIJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 427.53, ALogP 4.45, HBA 5, HBD 1, PSA 72.31, QED 0.36
Compound (SMILES): CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: PTKUXWVYYVOZRE-NSOVKSMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human Cathepsin B
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 576.72, ALogP 4.51, HBA 7, HBD 2, PSA 110.8, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1cccnc1
InChIKey: VZRKGDOTBQOIIT-LQJZCPKCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human Cathepsin B
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 609.79, ALogP 5.97, HBA 6, HBD 2, PSA 97.39, QED 0.14
Compound (SMILES): CN(C)CCSC(C)(C)C
InChIKey: GGNMUZPXZVTCHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displacement of [3H]5-HT radioligand from the cloned receptor expressed in HeLa cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 161.31, ALogP 2.08, HBA 2, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2C)c(C(F)(F)F)c1
InChIKey: RFSCITKGZPCVNC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 525.55, ALogP 5.44, HBA 6, HBD 1, PSA 83.39, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: WUKLOIZMYLWBNL-ZEQRLZLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human Cathepsin B
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.7, ALogP 4.94, HBA 6, HBD 2, PSA 97.39, QED 0.39
Compound (SMILES): CC(C)(C)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIKey: PREAUSWWUOHODN-SVBPBHIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human Cathepsin B
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 547.72, ALogP 5.14, HBA 6, HBD 2, PSA 97.39, QED 0.31
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cc[nH]cc-2n1
InChIKey: FNKKWQOJVUTUQG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 460.97, ALogP 3.42, HBA 5, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: OXOTXDHSGCISLV-SVBPBHIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human Cathepsin B
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.71, ALogP 5.35, HBA 5, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): CN(C)CCSc1nc(-c2ccccc2)cs1
InChIKey: OFZLYUMNCUQVJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displacement of [3H]5-HT radioligand from the cloned receptor expressed in HeLa cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 264.42, ALogP 3.46, HBA 4, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(Cl)c1
InChIKey: UYKAAMQABIZOIG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.97, ALogP 5.1, HBA 5, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2C)cc1
InChIKey: MTMUKLFHGCASKC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.56, ALogP 4.76, HBA 5, HBD 1, PSA 72.31, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: KTKLTHUYPCAZCE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.97, ALogP 4.77, HBA 6, HBD 1, PSA 83.39, QED 0.4
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(C(F)(F)F)c1
InChIKey: CUPDTZVKFIMRRN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.53, ALogP 5.47, HBA 5, HBD 1, PSA 72.31, QED 0.28
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: GISZCUSGSJKNJL-YRDXYIQISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.53, ALogP 4.79, HBA 3, HBD 1, PSA 56.13, QED 0.69
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: XLSFOJRQQXHIGD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.97, ALogP 3.42, HBA 5, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): NC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: UVJOUYXWFNHFIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 518.02, ALogP 2.42, HBA 7, HBD 1, PSA 118.6, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIKey: ZHSRABCDAAITJX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.31, ALogP 3.43, HBA 7, HBD 0, PSA 112.29, QED 0.29
Compound (SMILES): O=c1oc(-c2ccccc2Cl)nc2ccccc12
InChIKey: TYZXFRGEMSHXIR-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 257.68, ALogP 3.51, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): N=C(NCc1ccccc1)c1ccccc1
InChIKey: QZARWWZWTPDHPY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from GluN2B receptor (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 2.8, HBA 1, HBD 2, PSA 35.88, QED 0.59
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: WSCXNRYTEGYOOB-VJBWXMMDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 522.6, ALogP 1.6, HBA 6, HBD 4, PSA 144.91, QED 0.29
Compound (SMILES): C=CCc1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: KJLVJCFCBOJYEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.31, ALogP 3.93, HBA 4, HBD 0, PSA 68.92, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccco3)cc3cccnc23)c1
InChIKey: PFKDOFDHKJKNBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.3, ALogP 4.47, HBA 5, HBD 0, PSA 82.06, QED 0.41
Compound (SMILES): O=S(=O)(Oc1cc2cccnc2c(-c2cccc(Cl)c2)n1)C(F)(F)F
InChIKey: UPDYILNMMTZICX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.75, ALogP 4.18, HBA 5, HBD 0, PSA 69.15, QED 0.5
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: NOQNVSWPAYLUMZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 477.97, ALogP 4.77, HBA 6, HBD 1, PSA 83.39, QED 0.4
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2ccccc12
InChIKey: UHJQEWLULUOONU-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 241.22, ALogP 2.99, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2cc(Cl)c(Cl)cc12
InChIKey: DMIGLZQAGVEUTI-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 418.02, ALogP 4.77, HBA 3, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2ccc(Cl)cc12
InChIKey: UFSWHVVYOZGHQQ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 383.57, ALogP 4.11, HBA 3, HBD 0, PSA 43.1, QED 0.59
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: RMLJJALZEPRGDU-PVHODMMVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 546.67, ALogP 2.89, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: JYFVLQFUNILWSZ-SGNDLWITSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 526.63, ALogP 2.23, HBA 6, HBD 5, PSA 145.86, QED 0.24
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c[n+]([O-])ccc2[nH]1
InChIKey: LATAMKXJDNPECS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 476.97, ALogP 2.7, HBA 5, HBD 1, PSA 100.42, QED 0.36
Compound (SMILES): NCCCN1CCOCC1
InChIKey: UIKUBYKUYUSRSM-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 144.22, ALogP -0.33, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: JIMHQYPASLNACB-GOTSBHOMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human Cathepsin B
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 499.68, ALogP 4.55, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12
InChIKey: GICSJGBGXBQUQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1B receptor using [3H]5-CT radioligand
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 692.95, ALogP 4.78, HBA 6, HBD 2, PSA 112.82, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3nc2C1=O)C(=O)O
InChIKey: BDRKJDRHTIDJDK-DSITVLBTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 573.65, ALogP 2.15, HBA 7, HBD 4, PSA 157.8, QED 0.23
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NC(C)c1ccccc1
InChIKey: UAZHKINNICKCCP-WSMRJJHLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.61, ALogP 4.16, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): O=c1oc(-c2ccccc2Br)nc2ccccc12
InChIKey: RYRROGBSEYPKTN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 302.13, ALogP 3.62, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(F)c1
InChIKey: MISCAJYFZRNJLO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 461.52, ALogP 4.26, HBA 6, HBD 1, PSA 83.39, QED 0.43
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2C)c(C(F)(F)F)c1
InChIKey: KDQKORHECAGQMU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 509.55, ALogP 5.78, HBA 5, HBD 1, PSA 72.31, QED 0.26
Compound (SMILES): Cc1cccc2nc(-c3ccccc3I)oc(=O)c12
InChIKey: MJJFGDJSYAJYQD-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): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3c(OC)c2C1=O)C(=O)O
InChIKey: PAILGNIROCKBQU-ZNZIZOMTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 602.69, ALogP 2.77, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1Cc2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: WKFUXNDEVSIEGA-PKTNWEFCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 558.68, ALogP 3.12, HBA 5, HBD 4, PSA 127.84, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: GTHNKEMBGNTLFM-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 564.66, ALogP 3.74, HBA 8, HBD 1, PSA 113.69, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: FAXUNYFUAOMHQG-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 588.68, ALogP 4.21, HBA 8, HBD 1, PSA 124.59, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)o1
InChIKey: UGWPZONJLPWXOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.73
Compound (SMILES): CCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1
InChIKey: KNQLUUYDCOXNAX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 357.85, ALogP 3.28, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: FWBIMLMZISAUKA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: YRAOVTHKXFGTRW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: DGZKCXDXTXTNRW-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 588.68, ALogP 4.21, HBA 8, HBD 1, PSA 124.59, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CCc4ccccc4)n3)c(F)c2)CC1
InChIKey: PLQMHKOGESLEAH-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 589.67, ALogP 4.38, HBA 8, HBD 1, PSA 113.94, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: QPBWMZAPPPAVNA-XVPAFAEQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 656.76, ALogP 4.81, HBA 10, HBD 2, PSA 152.27, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc([C@@H](C)NC(=O)OC(C)(C)C)n3)c(F)c2)CC1
InChIKey: KQMLIJMCXXSYMR-NHCUHLMSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 628.7, ALogP 4.18, HBA 10, HBD 2, PSA 152.27, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(Cl)s2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: ZUSLJHHXDFIEBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.85, ALogP 4.44, HBA 5, HBD 0, PSA 60.17, QED 0.7
Compound (SMILES): CCc1ccc(-c2nc(C)oc2-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: WIUABTISCPHZNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.46, ALogP 4.34, HBA 5, HBD 0, PSA 60.17, QED 0.7
Compound (SMILES): Cc1nc(-c2ccc(C)s2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: NTHXVKSHJIPMOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 333.43, ALogP 4.09, HBA 5, HBD 0, PSA 60.17, QED 0.72
Compound (SMILES): NC1=NC(c2cccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JGKAPLMXNSTCCA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.28, ALogP 6.3, HBA 7, HBD 2, PSA 98.46, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3cccc(OC)c3cc2C1=O)C(=O)O
InChIKey: YCHWBZQRFSMZCL-PVHODMMVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.69, ALogP 2.77, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: UEGCVARAGOWYMY-RVHYNSKXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.56, ALogP 1.53, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCc1ccccc1
InChIKey: YSOWDIROXDYGJM-FTJBHMTQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 515.61, ALogP 3.64, HBA 5, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
InChIKey: JLKITJMRRRZCIH-UILWBTOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.55, ALogP 4.8, HBA 4, HBD 1, PSA 69.02, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N[C@H]1CC[C@H](CCN2Cc3ccc(C(F)(F)F)cc3C2)CC1
InChIKey: KUBCXXBTKZCFPE-PKWGFICBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.52, ALogP 5.94, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: AQZKOCOTDHBMJV-HNNHSTSXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.54, ALogP 4.93, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): Cc1nc(C2CCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: IHDRBYSKCZIUBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 3.71, HBA 4, HBD 0, PSA 60.17, QED 0.87
Compound (SMILES): CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: INPCCFXNOLNBBO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.75