lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: ZFTOVDKPJSCPEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 3723 nM (pChEMBL 5.429999828338623)
Descriptors: MW 353.89, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): COc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12
InChIKey: CXYSWVJGECIJOF-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 3, PSA 134.94, QED 0.29
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@@H]3CNCCN3c3ccc(F)cc3)c2=O)cc1
InChIKey: HZMVJLWFSIUIPU-PBBNMVCDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 622.17, ALogP 5.1, HBA 8, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)c1
InChIKey: OUCZIEVBEJQBJK-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.56, ALogP 4, HBA 5, HBD 3, PSA 121.8, QED 0.42
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(CN/C(S)=N/Cc2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVFXIKJLEMDRMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity by [Ca2+] uptake in CHO cells expressing rat TRPV1 at 10-30 uM
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.6, ALogP 4.44, HBA 3, HBD 3, PSA 70.56, QED 0.35
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2OC)c2ccccc21
InChIKey: FFLSJIQJQKDDCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 335.45, ALogP 5.27, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2F)c2ccccc21
InChIKey: SMBDYSPMOWAQKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 337.44, ALogP 5.7, HBA 2, HBD 0, PSA 22, QED 0.4
Compound (SMILES): COCCc1scnc1C(=O)Nc1nccs1
InChIKey: WPVSPWJQNPQZGM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 269.35, ALogP 2.04, HBA 6, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CCOCc1ccccc1
InChIKey: YQKMTCHZHHLEQC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.45, ALogP 3.61, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: GOKCUAGZJCANPH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 345.45, ALogP 3.78, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-DEOSSOPVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory concentration against MMP-7
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): COc1ccccc1C(Cc1scnc1C(=O)Nc1nccs1)OC
InChIKey: AILNQGROYLAXCK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.48, ALogP 3.79, HBA 7, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2OC)c2ccccc21
InChIKey: HGGHYEFHTTXEIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 349.47, ALogP 5.57, HBA 3, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): COc1cc(C(=O)OCCc2scnc2C(=O)Nc2nccs2)cc(OC)c1OC
InChIKey: PPNOXAUXXVUMON-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 449.51, ALogP 3.28, HBA 10, HBD 1, PSA 108.87, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: WIYJZLNIOBZPKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 440.03, ALogP 4.58, HBA 3, HBD 3, PSA 70.56, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc2c1
InChIKey: GSLFAMACMHMDQE-SANMLTNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.61, ALogP 4.7, HBA 6, HBD 4, PSA 154.81, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: LQUHPSCNOVBDIJ-UVQZXEQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(Cl)cc3)c2=O)cc1
InChIKey: ZXCREDPGYFXGPM-KSMSDSDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 637.63, ALogP 6.53, HBA 7, HBD 2, PSA 85.25, QED 0.21
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3cccc(Cl)c3)c2=O)cc1
InChIKey: CCBVLAPENSMADS-KSMSDSDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 637.63, ALogP 6.53, HBA 7, HBD 2, PSA 85.25, QED 0.21
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CN1CCCCC1
InChIKey: NKPGGYXDDFGIMV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 308.43, ALogP 2.84, HBA 6, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(CNS(C)(=O)=O)cc2)cc1
InChIKey: KZHZSHDNXOWOPQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity by [Ca2+] uptake in CHO cells expressing rat TRPV1 at 10-30 uM
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.62, ALogP 3.61, HBA 3, HBD 3, PSA 70.56, QED 0.36
Compound (SMILES): CN(c1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: NXPQZPWXVHIWGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 571.49, ALogP 6.48, HBA 7, HBD 3, PSA 116.32, QED 0.22
Compound (SMILES): COc1cc(C/N=C(\S)OCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: LTNAWFANMYDGNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 436.6, ALogP 4.37, HBA 5, HBD 2, PSA 76.99, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VVDNYBNRSBCUTQ-FGCOXFRFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 520.63, ALogP 5.04, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KRBLLEUQYHGADE-IEZKXTBUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 548.68, ALogP 5.82, HBA 7, HBD 2, PSA 123.42, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2cccc(S(C)(=O)=O)c2)cc1
InChIKey: BZMDOLKGNLTDCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity by 300 nM capsaicin induced [Ca2+] uptake in CHO cells expressing rat TRPV1 at 10-30 uM; WE = Weakly effective
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 3.96, HBA 3, HBD 2, PSA 58.53, QED 0.46
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(OCc5ccccc5)cccc4o3)cc2)cc1)C(=O)O
InChIKey: NVNDKOXSOGFACQ-HKBQPEDESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 598.68, ALogP 6.32, HBA 6, HBD 3, PSA 134.94, QED 0.16
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)/C=C/c1ccccc1.O=C(O)C(F)(F)F
InChIKey: YGSBPGMQWWXFLI-GDHRODDYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 6 expressed in HeLa cells using the radioligand [3H]LSD
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 517.72, ALogP 6.29, HBA 3, HBD 1, PSA 35.58, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)Cc1cccnc1.O=C(O)C(F)(F)F
InChIKey: LYHQJHWJMJJLAD-GDHRODDYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 6 expressed in HeLa cells using the radioligand [3H]LSD
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.71, ALogP 7.32, HBA 3, HBD 1, PSA 45.23, QED 0.13
Compound (SMILES): CC(=O)OCCc1scnc1C(=O)Nc1nccs1
InChIKey: CLTFEEIGMRSMSY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 17920 nM (pChEMBL 4.75)
Descriptors: MW 297.36, ALogP 1.96, HBA 7, HBD 1, PSA 81.18, QED 0.85
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CCOC(=O)C1CCCC1
InChIKey: JPSWNFMXBLRSIV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.45, ALogP 3.13, HBA 7, HBD 1, PSA 81.18, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)OCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: PDTVJOZRTUBDJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 406.57, ALogP 4.36, HBA 4, HBD 2, PSA 67.76, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N21
InChIKey: UZDXVIXXGVGNFG-MCIONIFRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against androgen receptor of MDA-453 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.38, ALogP 2.12, HBA 6, HBD 0, PSA 113.3, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@H]2N)CC1
InChIKey: IFDBWKFSUPQKCA-OJDZSJEKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC1R expressed in CHO cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 621.27, ALogP 5.73, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: KXZLSPLTNDGSNP-LEWJYISDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: IBVYZTXPOAZNHM-PZJWPPBQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](CN1CCN(c2ccc(C(F)(F)F)cc2)C1=O)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: ADKVCJPUSODNCK-VQTJNVASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 580.61, ALogP 4.58, HBA 6, HBD 3, PSA 136.73, QED 0.33
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccc(Br)cc2)c2ccccc21
InChIKey: BMRAIRSNJUSFSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 384.32, ALogP 6.02, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1F
InChIKey: NJHDXAQYKXSYJC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 363.44, ALogP 3.92, HBA 6, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): CC(C)Oc1cc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: OOFULAOEIYJEPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 463.67, ALogP 4.72, HBA 4, HBD 3, PSA 79.79, QED 0.3
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2n1
InChIKey: RTTXVNCHGUKGPN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 442.59, ALogP 5.05, HBA 6, HBD 2, PSA 85.41, QED 0.25
Compound (SMILES): O=C(O)CSC1=CC(=O)c2ccccc2C1=O
InChIKey: JSXVNSXLESSQMA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 248.26, ALogP 1.77, HBA 4, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1
InChIKey: CXRCYSQYHPSRCO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 441.6, ALogP 5.65, HBA 5, HBD 2, PSA 72.52, QED 0.23
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4o3)cc2)cc1)C(=O)O
InChIKey: ZRKRXBQAESAFIY-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.55, ALogP 4.65, HBA 7, HBD 3, PSA 168.85, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(Cl)cc3)c2=O)cc1
InChIKey: WIUDDWAORNAXRU-HAQLSYKPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 637.63, ALogP 6.53, HBA 7, HBD 2, PSA 85.25, QED 0.21
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: KJQIFQRGDDYBLM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 379.89, ALogP 4.44, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccccc2C)c2ccccc21
InChIKey: NHQVWPJMCINXPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 333.48, ALogP 5.87, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CC(Oc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12)C(=O)O
InChIKey: BRRSHCMZHWWBNJ-KKFPZRRJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 580.62, ALogP 4.59, HBA 7, HBD 4, PSA 172.24, QED 0.2
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccc(OC)cc2)c2ccccc21
InChIKey: KQRKUKYSZPHOKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 335.45, ALogP 5.27, HBA 3, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3csnn3)cc2)cc1)C(=O)O
InChIKey: WOYRNWQVZJJWTK-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 460.54, ALogP 2.84, HBA 7, HBD 3, PSA 138.35, QED 0.47
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3c(Cl)cccc23)nnc1-c1ccc2ccccc2n1
InChIKey: IAQRYTGTYQRUQR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 477.04, ALogP 5.7, HBA 6, HBD 2, PSA 85.41, QED 0.21
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(Cl)cc3Cl)c2=O)cc1
InChIKey: LFCSWUQAGFFCHV-IEXUNWISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 672.08, ALogP 7.18, HBA 7, HBD 2, PSA 85.25, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(F)cc3)c2=O)cc1
InChIKey: VLQGURFNWDTOFC-HAQLSYKPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 5 receptor expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccccc3F)c2=O)cc1
InChIKey: QETNWABGPVJCHW-SPTGULJVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 621.18, ALogP 6.02, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: TZTKQORXQJAXBB-HAQLSYKPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 671.18, ALogP 6.9, HBA 7, HBD 2, PSA 85.25, QED 0.19
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(C#N)cc3)c2=O)cc1
InChIKey: MMQSQGIXLQSGLH-QSSDJRQSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 628.2, ALogP 5.75, HBA 8, HBD 2, PSA 109.04, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3F)c2=O)cc1
InChIKey: ZGCRJQMFGZRDON-LHXLBICKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 625.14, ALogP 5.76, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(Cl)cc3)c2=O)cc1
InChIKey: MKRFKHBVYPNEHM-FXAGJUNHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 623.61, ALogP 6.14, HBA 7, HBD 2, PSA 85.25, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(C)cc3)c2=O)cc1
InChIKey: ZDKHMQQRMDPLQW-UVQZXEQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 603.19, ALogP 5.79, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1ccc([C@H]2CNC[C@@H]2C(=O)N[C@H](C)CCc2cc(Sc3ccc(Cl)cc3)nn(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: RZEHCDPRQJLFFG-KSMSDSDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 619.19, ALogP 5.49, HBA 8, HBD 2, PSA 94.48, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)Nc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: DQNKXUBAOWGSIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 391.56, ALogP 4.25, HBA 3, HBD 3, PSA 70.56, QED 0.41
Compound (SMILES): COc1cc(C/N=C(\S)N(O)Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: GQYUAQOQXZRNIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Induction of [Ca2+] uptake in CHO cells expressing rat TRPV1 relative to 300 nM capsaicin
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.61, ALogP 4.04, HBA 5, HBD 3, PSA 91.23, QED 0.26
Compound (SMILES): COCc1scnc1C(=O)Nc1nccs1
InChIKey: ZCXDZJPGCWCAPD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 255.32, ALogP 2, HBA 6, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COC(c1ccccc1)c1scnc1C(=O)Nc1nccs1
InChIKey: ZAVRVDCGQLTDSH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 331.42, ALogP 3.59, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GQTXLMGFFOLOLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine receptor 6 expressed in HeLa cells using the radioligand [3H]LSD
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): CCCCCn1c(C)c(C(=O)Cc2ccc(OC)cc2)c2ccccc21
InChIKey: RNQWQIZOTKYEKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.47, ALogP 5.57, HBA 3, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): CCN(CCc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n12
InChIKey: GUUTVUZKVDEKJX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1
Measurement: Ki = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 504.6, ALogP 7.29, HBA 4, HBD 0, PSA 25.47, QED 0.23
Compound (SMILES): CCOC(Cc1scnc1C(=O)Nc1nccs1)C(C)C
InChIKey: NZBWUJYCYRHKIR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 325.46, ALogP 3.46, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): COC(Cc1scnc1C(=O)Nc1nccs1)CC(C)C
InChIKey: DEQHFJLJDUFUES-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.46, ALogP 3.46, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)oc12
InChIKey: MAGGVGMLDUAYRI-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 3, PSA 134.94, QED 0.29
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccccc1Oc1ccccc1
InChIKey: IPICCBCPDIMCHU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.81, ALogP 5.06, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)NCc1cccnc1
InChIKey: MYHNQSMNCJFCQY-FCHUYYIVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 539.61, ALogP 4.4, HBA 8, HBD 2, PSA 136.31, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIKey: TVIVIPOVWYABKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity for rat TRPV1 expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 450.59, ALogP 3.84, HBA 5, HBD 3, PSA 113.7, QED 0.19
Compound (SMILES): O=C(COCc1ccccc1)OCCc1scnc1C(=O)Nc1nccs1
InChIKey: UVMFBMOBLUCTHK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.49, ALogP 3.15, HBA 8, HBD 1, PSA 90.41, QED 0.55
Compound (SMILES): O=C(c1ccccc1[N+](=O)[O-])c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: GNBVLVYZMSESIQ-WEVVVXLNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 recombinant integrase activity in strand transfer assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 428.4, ALogP 4.66, HBA 7, HBD 3, PSA 133.79, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NCc2cccc(NS(C)(=O)=O)c2)cc1
InChIKey: BCOQLVKTKKLARE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity by [Ca2+] uptake in CHO cells expressing rat TRPV1 at 10-30 uM; NE = Not effective
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 405.59, ALogP 3.93, HBA 3, HBD 3, PSA 70.56, QED 0.39
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(C)cc3)c2=O)cc1
InChIKey: QQXJXZYVLKDWOI-GRRRMQDASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 617.22, ALogP 6.18, HBA 7, HBD 2, PSA 85.25, QED 0.22
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4o3)cc2)cc1)C(=O)O
InChIKey: WDEZDLALUARPAX-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against MMP-2
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 585.66, ALogP 4.11, HBA 7, HBD 4, PSA 171.88, QED 0.22
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccsc3)c2=O)cc1
InChIKey: PPXSFJPNZQYDDB-NFTQTCPJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 609.22, ALogP 5.94, HBA 8, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: LUZCMPFRWPPMHW-ZDERHKTGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCc1c2ccccc2cc2ccccc12)C(N)=O
InChIKey: VCZNJJNFYOEJQW-OBJMGMJHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 801.94, ALogP 6.23, HBA 8, HBD 4, PSA 191.19, QED 0.05
Compound (SMILES): Cc1ccc2c(c1)CCN2CCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)C[C@@H](CC(C)C)C(N)=O
InChIKey: BBYMXEWRERJTNP-SMXONETASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 756.9, ALogP 4.05, HBA 9, HBD 4, PSA 194.43, QED 0.11
Compound (SMILES): Cc1cccc2c(CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: XFPKKPUAPZGFCK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 456.62, ALogP 5.36, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)c2cccc(COc3ccccc3)n2)cc1C(=O)NO
InChIKey: PDVUDIVBEVJJEB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full-length human recombinant HDAC8
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.4, ALogP 3.04, HBA 6, HBD 3, PSA 109.78, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)Cc2cccc(Cl)c2)c2ccccc21
InChIKey: KURUPMPUIIQATM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 339.87, ALogP 5.91, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)Cc2ccccc2C)c2ccccc21
InChIKey: YBIPNGRKUAVSBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to displace [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 319.45, ALogP 5.57, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
InChIKey: IXXKXSFSQVTOKQ-ZWKOTPCHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 583.56, ALogP 4.05, HBA 9, HBD 2, PSA 152.96, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIKey: DSMHVKTWZARQQJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.59, ALogP 3.94, HBA 6, HBD 3, PSA 125.14, QED 0.19
Compound (SMILES): CO[C@@H](Cc1scnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: GOKCUAGZJCANPH-LBPRGKRZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against ScMetAP1 enzyme activity
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.45, ALogP 3.78, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): O=C(CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1)N1CCCCC1
InChIKey: XHUDKIDUXNJFIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 450.97, ALogP 5.14, HBA 6, HBD 2, PSA 83.04, QED 0.46
Compound (SMILES): CCc1ccccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIKey: HBRLMBOTICTIEA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 336.44, ALogP 4.4, HBA 5, HBD 3, PSA 78.52, QED 0.64
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2nc(O)n(C3CCCC3)c2c1
InChIKey: JHHHZYZPKIPNPQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to cytosolic PR in T47D cells by competition binding assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 306.37, ALogP 3.73, HBA 5, HBD 1, PSA 66.77, QED 0.78
Compound (SMILES): CN1CCN(CCCNc2cncc(-c3cncc(Nc4cccc(Cl)c4)n3)c2)CC1
InChIKey: MRWZXJLKVRBEII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 437.98, ALogP 3.99, HBA 7, HBD 2, PSA 69.21, QED 0.52
Compound (SMILES): O=C(NCCCO)c1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: CQKZPPUFUROCPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.84, ALogP 3.05, HBA 6, HBD 3, PSA 100.03, QED 0.54
Compound (SMILES): NCCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1
InChIKey: AAGZRVOOYSMCNM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 455.63, ALogP 6.04, HBA 5, HBD 2, PSA 72.52, QED 0.2
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C#N)cc3N21
InChIKey: AAELFMMXNFMCCW-BXKDBHETSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 213.28, ALogP 1.28, HBA 3, HBD 1, PSA 39.06, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: SFFSHOXUMJRJBD-NOZJJQNGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity toward 5-HT2A receptor evaluated by displacement of [125I]DOI radioligand 
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 245.33, ALogP 1.37, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): OCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: IDNNHUIRPPFJBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of mitogen-activated protein kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.86, ALogP 4.12, HBA 6, HBD 3, PSA 82.96, QED 0.52
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCC4CCOCC4)c3)n2)c1
InChIKey: ALEMXOWDMCVYMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.89, ALogP 4.77, HBA 6, HBD 2, PSA 71.96, QED 0.63
Compound (SMILES): c1ccc(Nc2nc3ncnc-3c(NC3CCCCCC3)[nH]2)cc1
InChIKey: YDYCGADXGCIRTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 322.42, ALogP 4.18, HBA 5, HBD 3, PSA 78.52, QED 0.63
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCCOP(O)(O)=S
InChIKey: DSGBMMNDXFQXBM-MDZDMXLPSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.53, ALogP 6.25, HBA 2, HBD 2, PSA 49.69, QED 0.18
Compound (SMILES): CCCCCCCCCCP(=O)(O)O
InChIKey: DZQISOJKASMITI-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 222.26, ALogP 3.3, HBA 1, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): Cc1cccc2c(C(=O)CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: BLKXHWDWRVLQGN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 484.63, ALogP 5.39, HBA 7, HBD 2, PSA 102.48, QED 0.16
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cccc(Br)c1
InChIKey: NGOPKQSHQYOAEE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 470.44, ALogP 5.26, HBA 5, HBD 2, PSA 72.52, QED 0.26
Compound (SMILES): Cc1ccc2c(c1C)N1[C@H](CNC[C@H]1C)C2
InChIKey: NGNJCNYNDBMXSG-MFKMUULPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 216.33, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): Cc1c(Cl)ccc2c1N1[C@@H](CNC[C@H]1C)C2
InChIKey: SZWVUASESVZMCY-LDYMZIIASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 236.75, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): O=C(CO)Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: LMHRDOSOBKKYLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.79, ALogP 2.87, HBA 6, HBD 3, PSA 100.03, QED 0.65
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCc4ccccc4)c3)n2)c1
InChIKey: NNTGNPPBTNKLPC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.93, ALogP 5.98, HBA 5, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCc4ccncc4)c3)n2)c1
InChIKey: WYCDDSZFBQZASO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.92, ALogP 5.38, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): Cn1cnc2c(NC3CCCCC3)nc(Nc3ccccc3)nc21
InChIKey: ZLDPIMAJOWKRLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 322.42, ALogP 3.85, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCC(F)(F)P(=O)(O)O
InChIKey: YGXPAGSHLFJKFV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.38, ALogP 5.85, HBA 1, HBD 2, PSA 57.53, QED 0.31
Compound (SMILES): c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CC4CCC3C4)c2[nH]1
InChIKey: TYCRGJHWMDJLCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 405.51, ALogP 3.53, HBA 7, HBD 3, PSA 90.99, QED 0.6
Compound (SMILES): CCCCCCCCCCCCOP(=O)(O)O
InChIKey: TVACALAUIQMRDF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 266.32, ALogP 4.02, HBA 2, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cccc2cc[nH]c12
InChIKey: JJZVWWFCTORSJZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.58, ALogP 4.98, HBA 5, HBD 3, PSA 88.31, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCOP(=O)(O)O
InChIKey: KRIXEEBVZRZHOS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 294.37, ALogP 4.8, HBA 2, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): CCCCCCCCCCOP(O)(O)=S
InChIKey: ISIPUCJUDOMIDU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 254.33, ALogP 3.35, HBA 2, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): CCCCCCCCCCCCOP(O)(O)=S
InChIKey: ISWBBUXCFWZBKC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 282.39, ALogP 4.13, HBA 2, HBD 2, PSA 49.69, QED 0.42
Compound (SMILES): O=C(Cc1csc(NC(=O)c2ccccc2)n1)NO
InChIKey: YMDYQWDQLZFIQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.31, ALogP 1.44, HBA 5, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCC(=O)NO)n1
InChIKey: CNYPMSYZXANIAK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.39, ALogP 1.37, HBA 7, HBD 4, PSA 137.85, QED 0.3