lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XIFKPFWFJRCLFX-CKYUGBRGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 445.51, ALogP 2.96, HBA 7, HBD 1, PSA 111.91, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](N(C)C(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FCIZZXSACGJLQG-MNGRFEMPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 445.51, ALogP 2.92, HBA 7, HBD 0, PSA 103.12, QED 0.66
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: ZARBOTMPCCXOHE-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 5303 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.95, ALogP 6.69, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(OC(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIKey: CQHWVRVOKKOIJC-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-butyric acid from human PPARalpha by SPA
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.5, ALogP 6.94, HBA 5, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)CCc2ccc(F)cc2)[C@@H](CCCN=C(N)N)C1=O
InChIKey: SJRCSWXLNHDZIX-SVBPBHIXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to human MC1R
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 560.67, ALogP 2.36, HBA 4, HBD 3, PSA 134.12, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MPTVYBQTBOJQJK-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 431.49, ALogP 2.57, HBA 7, HBD 1, PSA 111.91, QED 0.73
Compound (SMILES): Brc1ccc(CCn2ccnc2)cc1
InChIKey: PAYXPBIBNFYADE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 30660 nM (pChEMBL 4.510000228881836)
Descriptors: MW 251.13, ALogP 2.89, HBA 2, HBD 0, PSA 17.82, QED 0.82
Compound (SMILES): Brc1ccc(CCCn2ccnc2)cc1
InChIKey: QCQTVUDLIJGAGO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 265.15, ALogP 3.28, HBA 2, HBD 0, PSA 17.82, QED 0.83
Compound (SMILES): Cc1[nH]cnc1C1CCN(c2ncncc2-c2ccccc2)CC1
InChIKey: XANDGTCRWUAKFH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.41, ALogP 3.56, HBA 4, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCCC(C(CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: MTVVJDHGBGCJKF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 657.72, ALogP 6.08, HBA 4, HBD 1, PSA 69.72, QED 0.35
Compound (SMILES): Cc1ccccc1-c1cncnc1N1CCC(c2[nH]cnc2C)CC1
InChIKey: AAZYMKQLICKXJJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.44, ALogP 3.87, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): Cc1ccc(-c2cncnc2N2CCC(c3[nH]cnc3C)CC2)cc1
InChIKey: ROXQENHEQKSIIP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in Ap1 cell line
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.44, ALogP 3.87, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): C[C@H]1CN(CC[C@H](CC2CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@]12C=Cc1ccccc12
InChIKey: STSDXEDJWCUXPS-LASKTHCNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 564.61, ALogP 7.45, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): Cl.OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: PZGVJCJRMKIVLJ-DEVUXVJFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of phosphorylated form of rabbit muscle glycogen phosphorylase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1O
InChIKey: NKARZGURZMIRMA-RBSFLKMASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of non-phosphorylated form of rabbit muscle glycogen phosphorylase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 265.35, ALogP 0.27, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1cccs1)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: KMWOUFLMUAYYDF-CAOOACKPSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Inhibition of Escherichia coli MetRS assessed as decrease in [35S]methionyl tRNAMet production by SPA
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.35, ALogP 1.33, HBA 5, HBD 3, PSA 107.86, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: DHDRBUQCZPZXNW-IJPMLFLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1853.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: JSLWGMSGFRFMOR-GCASCPCBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOC from human ORL1 receptor expressed in HEK293 cells
Measurement: IC50 = 0.0464 nM (pChEMBL 10.329999923706055)
Descriptors: MW 2138.42
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2F)CC1
InChIKey: LEEZXXVWCIZSBN-VXLWULRPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.01, ALogP 6.07, HBA 3, HBD 1, PSA 49.57, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1CC(C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: XXXMEESVGWHJSN-WIIYFNMSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 510.04, ALogP 6.24, HBA 3, HBD 1, PSA 49.57, QED 0.48
Compound (SMILES): CC(C)C[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2)CC1
InChIKey: IJTWLYFEGPNSFB-IMMUGOHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.47, ALogP 5.57, HBA 3, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): COc1ccc(CC(C)C(=O)N2CCN(c3ccc(Cl)cc3[C@@H](N)CC(C)C)CC2)cc1
InChIKey: WMWUSIVGWMUFCP-WIIYFNMSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.05, ALogP 4.92, HBA 4, HBD 1, PSA 58.8, QED 0.61
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(F)ccc1OCc1ccc(F)cc1F
InChIKey: APPPPSTYYVIZQT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.33, ALogP 3.93, HBA 4, HBD 1, PSA 64.35, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(NCCCN3CCOCC3)ncc2c1
InChIKey: PNPBIVBXLHZEEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 563.62, ALogP 6.32, HBA 6, HBD 2, PSA 79.38, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1S
InChIKey: MYHKNDAXFYJZDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 356.86, ALogP 2.21, HBA 4, HBD 3, PSA 89.26, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(S(N)(=O)=O)c(SSc2cc(Cl)c(C(=O)OCC)cc2S(N)(=O)=O)cc1Cl
InChIKey: OUGTYTGNEQNCJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 589.52, ALogP 3.44, HBA 10, HBD 2, PSA 172.92, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(S(N)(=O)=O)c(S)cc1Cl
InChIKey: UZDRGCZEBIAWEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 295.77, ALogP 1.45, HBA 5, HBD 2, PSA 86.46, QED 0.65
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccco3)=NN12
InChIKey: YQZPUSXTOASAFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.29, ALogP 4.01, HBA 5, HBD 0, PSA 41.21, QED 0.72
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccs3)=NN12
InChIKey: CBVZFLUXVZOPFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.36, ALogP 4.48, HBA 5, HBD 0, PSA 28.07, QED 0.68
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: IDHGAQOVWWBGFK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 489.61, ALogP 2.92, HBA 8, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(Br)cc3)=NN12
InChIKey: WTSCZGUKFYBRBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.28, ALogP 5.96, HBA 4, HBD 0, PSA 28.07, QED 0.5
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(OC)cc3)=NN12
InChIKey: DZZXFSLRKYTBEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 470.41, ALogP 5.2, HBA 5, HBD 0, PSA 37.3, QED 0.62
Compound (SMILES): O=Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCCC3)CC2)c1
InChIKey: HJDXSOXZHJUZJL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 590.59, ALogP 7.67, HBA 4, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): O=C(CN1CCc2cc(-c3cc(Cl)ccc3Cl)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: AOGVTUDRZQZUJZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 631.47, ALogP 9.16, HBA 3, HBD 1, PSA 35.58, QED 0.29
Compound (SMILES): O=C(CN1CCc2cc(-c3cccc4cccnc34)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: WTHCAMVZYWWKJH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 613.63, ALogP 8.4, HBA 4, HBD 1, PSA 48.47, QED 0.24
Compound (SMILES): O=C(CN1CCc2cc(-c3cccc(-c4ncc[nH]4)c3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: BZEWCHJVLHXDJE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 628.65, ALogP 8.24, HBA 4, HBD 2, PSA 64.26, QED 0.22
Compound (SMILES): COc1cc(Br)c(OC)c2c1C(CN)C2
InChIKey: MPBCKKVERDTCEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 272.14, ALogP 2.06, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(Cc3ccccc3)CC2)c1
InChIKey: IDIWZIDMIGABIO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 609.6, ALogP 7.98, HBA 4, HBD 1, PSA 59.37, QED 0.23
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(CCCCCO)CC2)c1
InChIKey: PAKQKODTRSUOFG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 605.61, ALogP 6.94, HBA 5, HBD 2, PSA 79.6, QED 0.24
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCCCCC3)CC2)c1
InChIKey: SDCCZLAUOPATRC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 615.65, ALogP 8.5, HBA 4, HBD 1, PSA 59.37, QED 0.28
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCOCC3)CC2)c1
InChIKey: FUOCNLBPSJDGTJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 603.59, ALogP 6.96, HBA 5, HBD 1, PSA 68.6, QED 0.33
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCSC3)CC2)c1
InChIKey: BWOQYUBQTJIHJV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 605.63, ALogP 7.29, HBA 5, HBD 1, PSA 59.37, QED 0.32
Compound (SMILES): O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: ZTPWIVBSEDCVAF-AWQFTUOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Inhibition of Escherichia coli MetRS assessed as decrease in [35S]methionyl tRNAMet production by SPA
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.22, ALogP 2.03, HBA 4, HBD 3, PSA 107.86, QED 0.51
Compound (SMILES): O=C(CC(=O)Nc1ccccc1C(=O)O)Nc1nc2ccc(Br)cc2s1
InChIKey: RHVATUWRNOLSBR-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Inhibition of Escherichia coli MetRS assessed as decrease in [35S]methionyl tRNAMet production by SPA
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 434.27, ALogP 3.72, HBA 5, HBD 3, PSA 108.39, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2O)CC1
InChIKey: USLNHTRUXIZORR-UGNFMNBCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 512.02, ALogP 5.64, HBA 4, HBD 2, PSA 69.8, QED 0.5
Compound (SMILES): COc1cc(Cl)ccc1CC(C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: HQACQGVVMYJUAG-IMMUGOHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 526.04, ALogP 5.94, HBA 4, HBD 1, PSA 58.8, QED 0.46
Compound (SMILES): Cc1cccc(COc2ccc(Br)cc2Cn2nc(C(=O)O)cc2C)c1
InChIKey: YEYGLBZGRJWSSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 415.29, ALogP 4.59, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: PEFWYQSRMAXILL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.26, ALogP 4.19, HBA 6, HBD 1, PSA 107.49, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3Cl)CC2)c([C@@H](N)CC(C)C)c1
InChIKey: BBQDUYUJLYXEDO-DVECYGJZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 476.49, ALogP 5.88, HBA 3, HBD 1, PSA 49.57, QED 0.54
Compound (SMILES): CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: OBDHJUPYNWYVFY-XXBNENTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.02, ALogP 4.91, HBA 3, HBD 1, PSA 49.57, QED 0.68
Compound (SMILES): CN1CCC2(CC1)Oc1ccccc1C1CC(c3ccncc3)=NN12
InChIKey: ZEDKUCDXZFKSCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 334.42, ALogP 3.05, HBA 5, HBD 0, PSA 40.96, QED 0.8
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(F)cc3)=NN12
InChIKey: NPELZOQXQVLAGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.32, ALogP 4.55, HBA 4, HBD 0, PSA 28.07, QED 0.66
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)O)cc1Cl
InChIKey: FBOIEMBVOCHQBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 327.77, ALogP 0.15, HBA 5, HBD 2, PSA 131.6, QED 0.81
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S(=O)(=O)C(C)C(=O)O)cc1Cl
InChIKey: PVHJHKPTLMGSMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration assay
Measurement: Ki = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 341.79, ALogP 0.54, HBA 5, HBD 2, PSA 131.6, QED 0.82
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1cc2ccccc2s1
InChIKey: PTQZZXVZLMXUFN-CDHQVMDDSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 337.44, ALogP 3.95, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): O=S(=O)(CCOCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1ccccc1
InChIKey: JLBVWHHVKVXOOR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 644.12, ALogP 8, HBA 8, HBD 1, PSA 103.55, QED 0.13
Compound (SMILES): O=S(=O)(CCCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)o1)c1ccccc1
InChIKey: SOFMGJHORUKREC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 653.2, ALogP 8.21, HBA 8, HBD 2, PSA 106.35, QED 0.11
Compound (SMILES): CCCN(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: LOWIJALPIWAMBK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 623.15, ALogP 7.26, HBA 8, HBD 1, PSA 97.56, QED 0.15
Compound (SMILES): CS(=O)(=O)CCN(CC#N)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: JGUKCUUOQNQOBB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 620.11, ALogP 6.38, HBA 9, HBD 1, PSA 121.35, QED 0.16
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccc4ccccc34)=NN12
InChIKey: LWRNEFVZZGSMQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.39, ALogP 5.57, HBA 4, HBD 0, PSA 28.07, QED 0.47
Compound (SMILES): CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc4ccccc4c3)=NN12
InChIKey: TVUYDYPAMRGARW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.39, ALogP 5.57, HBA 4, HBD 0, PSA 28.07, QED 0.47
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccccc2)Cc2ccccc2)c1
InChIKey: HAQBWQXUWYXESB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.57, ALogP 3.04, HBA 6, HBD 1, PSA 87.12, QED 0.4
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccccc1C1CC(c3ccncc3)=NN12
InChIKey: QZJUSLSPHLPBGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.48, ALogP 3.83, HBA 5, HBD 0, PSA 40.96, QED 0.83
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccccc1C1CC(c3ccccc3)=NN12
InChIKey: MZXLADZDUIOTCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 361.49, ALogP 4.43, HBA 4, HBD 0, PSA 28.07, QED 0.81
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C32CCN(CC3CC3)CC2)c1
InChIKey: UVYVBHRVDZYTBQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 593.09, ALogP 7.1, HBA 4, HBD 1, PSA 59.37, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: RVUTWEFFIHQSMC-XPKRSZDKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1cccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIKey: GMFQRYSLIXDAIU-XPKRSZDKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: TYRZSNKCILDHRL-XPKRSZDKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 686.71, ALogP 3.93, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: PPTHWQPIUBBSNS-LTILXXMSSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 700.73, ALogP 4.24, HBA 8, HBD 7, PSA 204.96, QED 0.05
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(-c3ccccc3)c2)c1
InChIKey: RHJUQZKMGKSJEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cc1cccc(C#CCOc2ccccc2Cl)n1
InChIKey: RTTKTBRUPLMMFE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 257.72, ALogP 3.47, HBA 2, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): Cc1cc(CC(C)C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)ccc1Cl
InChIKey: DTKGHZKFFVMHGS-WIIYFNMSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 510.04, ALogP 6.24, HBA 3, HBD 1, PSA 49.57, QED 0.48
Compound (SMILES): COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[C@@H](N)CC(C)C)CC1
InChIKey: HQACQGVVMYJUAG-JPYJTQIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.04, ALogP 5.94, HBA 4, HBD 1, PSA 58.8, QED 0.46
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: XDXWPIHCPCVOLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.26, ALogP 5.3, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cc(Cl)cc(Cl)c1
InChIKey: KJIBIEKHVWDGDU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 470.15, ALogP 5.59, HBA 4, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1
InChIKey: HPSCGSKXNUHVGN-JPYJTQIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.01, ALogP 5.05, HBA 3, HBD 1, PSA 49.57, QED 0.65
Compound (SMILES): CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: DWVWQBKUBALOEF-JPYJTQIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.47, ALogP 5.57, HBA 3, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): CN1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(F)cc3)=NN12
InChIKey: VSQZJZUERLPDDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 351.43, ALogP 3.79, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(C(F)(F)F)c4)c3c2)o1
InChIKey: HBNMFZZQCIPDOK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 596.63, ALogP 6.37, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(C(F)(F)F)c4)c3c2)o1
InChIKey: NAHPEMQMXDXGBZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 614.62, ALogP 6.5, HBA 8, HBD 2, PSA 106.35, QED 0.13
Compound (SMILES): CCCS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: ZZOFSNIYKIWAIB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 609.12, ALogP 6.92, HBA 8, HBD 2, PSA 106.35, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: IRPQLCLTIKGBTQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 609.12, ALogP 6.92, HBA 8, HBD 2, PSA 106.35, QED 0.15
Compound (SMILES): CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1cc(Cl)c(C)cc1S(N)(=O)=O
InChIKey: ZBLAAHDPBNVTSV-SILNSSARSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.92, ALogP 4.13, HBA 7, HBD 2, PSA 127.69, QED 0.23
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccccc2F)s1
InChIKey: FCDMDRGIMNWDLT-NPFVIJTESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.47, ALogP 4.6, HBA 3, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccccc2C(F)(F)F)s1
InChIKey: ZXJGXSYDLNFKQE-NPFVIJTESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.48, ALogP 5.48, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc(F)cc3)CC21
InChIKey: NOCOQTQWJUBFJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 381.45, ALogP 3.8, HBA 5, HBD 0, PSA 37.3, QED 0.79
Compound (SMILES): CCCN1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(F)cc3)=NN12
InChIKey: KYDXLYCZFCDKCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Activity at 5HT2B receptor expressed in CHO cell assessed as inhibition of alpha-methyl-5HT-stimulated calcium release
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 379.48, ALogP 4.57, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12)c1ccc(C#N)cc1
InChIKey: KCMSOIVABHUTEI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.66, ALogP 4.74, HBA 7, HBD 0, PSA 95.12, QED 0.26
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCN(C3CCCCCC3)CC2)c1
InChIKey: PAZGXQHSZSTTJP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 601.62, ALogP 8.04, HBA 4, HBD 1, PSA 59.37, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCN(C3CCOCC3)CC2)c1
InChIKey: QLUBIGHSHIXEAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 589.57, ALogP 6.5, HBA 5, HBD 1, PSA 68.6, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCN(Cc3ccoc3)CC2)c1
InChIKey: JVVMIIGHIKREBX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 585.54, ALogP 7.11, HBA 5, HBD 1, PSA 72.51, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)c1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OLOPACVMUDGOAP-SWNFZKLOSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 672.68, ALogP 3.62, HBA 8, HBD 7, PSA 204.96, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccc2ccccc12)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: VXFFMDVLGNSKLD-TYTGLEOTSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 758.79, ALogP 4.33, HBA 9, HBD 7, PSA 222.03, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1cccs1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XYPIYAMNGMADEW-AIOJJWOTSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 714.76, ALogP 3.23, HBA 10, HBD 7, PSA 222.03, QED 0.05
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1
InChIKey: KFIBNFOTZUEVCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.64, ALogP 1.64, HBA 9, HBD 1, PSA 129.15, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CCn2cccc2)c1
InChIKey: LVEQCWIYSFCXHR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.61, ALogP 2.22, HBA 9, HBD 0, PSA 104.98, QED 0.32
Compound (SMILES): O=C(CN1CCSC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ACBRLWQCKVTJGC-ASCMOBCVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.51, ALogP 0.26, HBA 7, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: MUGOBVVTADQYDA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cc1ccc(CC(C)C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1C
InChIKey: NMCAXQLLMNGADX-QBGQUKIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 489.63, ALogP 5.9, HBA 3, HBD 1, PSA 49.57, QED 0.53
Compound (SMILES): COc1ccc(CC(C)C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1F
InChIKey: DBWFLNVXJGCWNG-IMMUGOHXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.59, ALogP 5.43, HBA 4, HBD 1, PSA 58.8, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: DFTFCGBEORNTBO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 435.71, ALogP 4.93, HBA 4, HBD 1, PSA 64.35, QED 0.6
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1
InChIKey: GZOHLDYEXZLRSH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-stimulated calcium ion mobilization by FLIPR assay
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 419.25, ALogP 4.42, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QTOMJHOGJJSNIH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.7, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.45
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1
InChIKey: YSPIXBPWQQAKRS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 457.37, ALogP 5.58, HBA 4, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): COc1cc(-n2cnc3cc(-c4cccc(I)c4)sc3c2=O)ccc1OCCN1CCCC1
InChIKey: OIQBXTYXPJQSIQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 573.46, ALogP 5.2, HBA 7, HBD 0, PSA 56.59, QED 0.28
Compound (SMILES): Cc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccccc2[C@@H](N)CC(C)C)CC1
InChIKey: AYSIBBJRBGIMSJ-YKSBVNFPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.05, ALogP 5.22, HBA 3, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Cc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccccc2[C@H](N)CC(C)C)CC1
InChIKey: AYSIBBJRBGIMSJ-HYBUGGRVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.05, ALogP 5.22, HBA 3, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1Cl
InChIKey: QFJGKFOVRSXICQ-GFMRDNFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.97, ALogP 4.77, HBA 7, HBD 2, PSA 127.69, QED 0.17
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(S/C(=N\NS(=O)(=O)c2ccccc2)c2ccccc2)cc1Cl
InChIKey: HXMJWQVQEFCCOS-ATJXCDBQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.04, ALogP 3.73, HBA 6, HBD 2, PSA 118.69, QED 0.23
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2cccc(F)c2)s1
InChIKey: QSZAMQNOGNKWBG-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.47, ALogP 4.6, HBA 3, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): COc1cccc(-c2ccc([C@@H](O)[C@H]3[C@@H](c4ccccc4)CC(=O)N3C)s2)c1
InChIKey: PVEKOMSDYMMOIM-SXSPYAJSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.51, ALogP 4.47, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): [O-][S+]1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1
InChIKey: BHZWACACNOOTKB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 577.08, ALogP 6.57, HBA 7, HBD 1, PSA 86.48, QED 0.21
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](C(=O)O)N(C(=O)/C=C/C(=O)O)C1
InChIKey: ZALHFQNLXQORTH-FGLATXDZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor measured as intracellular calcium concentration in HEK293 cells
Measurement: EC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 272.21, ALogP -1.91, HBA 5, HBD 4, PSA 158.23, QED 0.43
Compound (SMILES): CN1C(=O)C[C@H](c2ccc(F)cc2)[C@@H]1[C@H](O)c1ccc(-c2ccccc2)s1
InChIKey: JTCVWNAFKNXIBH-ZPMCFJSWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.47, ALogP 4.6, HBA 3, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C32CCN(C3CCSC3)CC2)c1
InChIKey: DCWACXXMXMZGPF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 591.61, ALogP 6.83, HBA 5, HBD 1, PSA 59.37, QED 0.35
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1
InChIKey: UJRBNGYJDIGSOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 495.65, ALogP 3.3, HBA 8, HBD 0, PSA 100.05, QED 0.43
Compound (SMILES): O=C(CN1CCS(=O)(=O)C[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: OMTUKAQKPJMSFK-TVJRNMROSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.45, ALogP -2.21, HBA 8, HBD 3, PSA 159.18, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)C3C2CCN(C3CCCC3)CC2)c1
InChIKey: HAMYAGGBQVFQLR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 592.61, ALogP 7.86, HBA 4, HBD 1, PSA 44.81, QED 0.3
Compound (SMILES): O=C(CN1CCc2cc(-c3cccc(C(F)(F)F)c3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: CUWOXHKJMDGMKB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 630.58, ALogP 8.87, HBA 3, HBD 1, PSA 35.58, QED 0.3
Compound (SMILES): O=C(CN1CCc2cc(-c3cccc(OC(F)(F)F)c3)ccc2C1C1CCN(C2CCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: UMCNAJOTZHHMOT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 646.58, ALogP 8.75, HBA 4, HBD 1, PSA 44.81, QED 0.28