lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4cccc(Cl)c4)s3)C2)C1
InChIKey: JVOYYMOKYAFJGF-MOPGFXCFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 461.03, ALogP 3.97, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](Cc3c[nH]cn3)C(=O)O)cc2)cc1)c1cc2ccccc2o1
InChIKey: DCFQDPBZWWAPCG-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 530.56, ALogP 4.05, HBA 6, HBD 4, PSA 154.39, QED 0.22
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(N3CCCC3)nccc21
InChIKey: XXTCPTVXBKEROM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.34, ALogP 1.68, HBA 8, HBD 1, PSA 98.89, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCCN(Cc3ccc4c(c3)OCO4)C2)c1
InChIKey: XLIPASJDQJMNCS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.46, ALogP 2.83, HBA 6, HBD 1, PSA 69.26, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)C1=CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CO
InChIKey: VPNMCINSWMVXMW-SJORKVTESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 356.42, ALogP 1.19, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(O)cc4)s3)C2)C1
InChIKey: ACAQLIGFZSPXGR-MSOLQXFVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.59, ALogP 3.02, HBA 5, HBD 1, PSA 67.33, QED 0.79
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NCCCNc1ncc(C(=O)c2ccccc2C)s1
InChIKey: BFGZPYGHAVNFFS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against mouse NPY5 receptor at 1 um
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 459.59, ALogP 3.78, HBA 7, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1C[C@H](NCNC(=O)c2cc(COCC#CCN3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc2O)[C@H](O)[C@H](C)O1
InChIKey: TZYXGPPDPJEZFJ-RDMWMZEBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1070
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)[C@@H](O)CCC(=O)NC(C(N)=O)C(C)C
InChIKey: SBGAPFPCZWYYRZ-KQVFYFFLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.63, ALogP 1.8, HBA 6, HBD 5, PSA 159.85, QED 0.25
Compound (SMILES): COC(=O)C(NC(=O)C(NC(=O)[C@H](CC(C)C)C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: YVENLASUPXUYFI-PJPJFBHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 696.89, ALogP 3.9, HBA 8, HBD 5, PSA 172.16, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC(=O)NC
InChIKey: REYFWEMFRDJKFD-HZMBPMFUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.53, ALogP 0.74, HBA 6, HBD 4, PSA 139.95, QED 0.21
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NCCCNc1nc(C(=O)c2ccccc2C)cs1
InChIKey: JFZKIMSEVKSNHD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against mouse NPY5 receptor at 1 um
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.59, ALogP 3.78, HBA 7, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): CNC(=O)COC(=O)[C@@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: JQWQBQVRWCIINQ-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 402.5, ALogP 0.35, HBA 6, HBD 4, PSA 139.95, QED 0.22
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: SMSNPEJAPIZWOZ-CXUHLZMHSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.54, ALogP 7.01, HBA 7, HBD 1, PSA 97.13, QED 0.18
Compound (SMILES): COc1cc(NC(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1
InChIKey: YNCYJJSRGPOJSE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 413.47, ALogP 3.22, HBA 6, HBD 2, PSA 81.29, QED 0.76
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CN)CCCCC2)CC1
InChIKey: BSIBTRDYFYLVNT-HXUWFJFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 484.47, ALogP 2.18, HBA 5, HBD 3, PSA 104.69, QED 0.52
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)cc1C
InChIKey: VOUZFEHOYOKLBO-QGZVFWFLSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.46, ALogP 3.02, HBA 5, HBD 2, PSA 104.81, QED 0.8
Compound (SMILES): CN(C)CCOc1cc(F)c(C(=O)c2c(N)nc3ccc(C(=O)c4c(Cl)cccc4Cl)cn23)c(F)c1
InChIKey: VQZBANVBIFJMLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 533.36, ALogP 4.9, HBA 7, HBD 1, PSA 89.93, QED 0.32
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)cc1C(F)(F)F
InChIKey: CKXSVQMWAXGFRT-JCGIZDLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.37, ALogP 3.51, HBA 5, HBD 0, PSA 93.95, QED 0.49
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cc(C(=O)O)cc1F
InChIKey: IWQIIBKBBPPPCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 490.25, ALogP 4.66, HBA 6, HBD 2, PSA 114.76, QED 0.39
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)c2ccccc12
InChIKey: XGXLWIVNSOFBSU-WQTXXOFMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.43, ALogP 3.64, HBA 5, HBD 0, PSA 93.95, QED 0.55
Compound (SMILES): CN1C[C@@H]2CC[C@H]1[C@@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
InChIKey: ARFBDECCXOFCBN-KULMNKMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 4 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 582.8, ALogP 4.69, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)c1
InChIKey: KTUKTIFKDJOEIN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.54, ALogP 4.28, HBA 5, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Nc3ccc(F)cc3)CCCCC2)CC1
InChIKey: HUKAGJLKDQIYKN-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 621.58, ALogP 4.18, HBA 5, HBD 4, PSA 119.8, QED 0.32
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Nc3ccc(Cl)cc3)CCCCC2)CC1
InChIKey: RXWALAREMASYGA-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 638.04, ALogP 4.69, HBA 5, HBD 4, PSA 119.8, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: CSHVYARKHCTISE-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 633.62, ALogP 4.05, HBA 6, HBD 4, PSA 129.03, QED 0.3
Compound (SMILES): CN(C)c1ccc(NC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: UJMODYFKSLVIIE-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 646.66, ALogP 4.1, HBA 6, HBD 4, PSA 123.04, QED 0.29
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)CC1
InChIKey: DZZDITVRZUEXFJ-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 648.59, ALogP 3.95, HBA 7, HBD 4, PSA 162.94, QED 0.21
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)c1
InChIKey: UGLIQHXKWLDYSJ-MOPGFXCFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.61, ALogP 3.33, HBA 5, HBD 0, PSA 56.33, QED 0.69
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(C)(=O)=O
InChIKey: UYQNVIPXWDYRJM-FTVGXNHISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 750.92, ALogP 0.26, HBA 11, HBD 6, PSA 251.59, QED 0.1
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)C(F)(F)F
InChIKey: ABDGRKYGHUZPML-DHXJALRNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 804.89, ALogP 1.15, HBA 11, HBD 6, PSA 251.59, QED 0.1
Compound (SMILES): CCn1c(-c2ccoc2)nc2cnccc21
InChIKey: JWJYYCQIDIUJOW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.24, ALogP 2.71, HBA 4, HBD 0, PSA 43.85, QED 0.66
Compound (SMILES): CCn1c(C2C=CC=CN2)nc2cnccc21
InChIKey: DCIULJIPUMQXIK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 2.17, HBA 4, HBD 1, PSA 42.74, QED 0.85
Compound (SMILES): CCOC(=O)/C=C(\c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-VBKFSLOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 319.4, ALogP 2.52, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(N)=O)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: SOFGRHVPYISOLD-CRYDEKTISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 690.88, ALogP 1.88, HBA 8, HBD 7, PSA 218.05, QED 0.11
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3OC(F)(F)F)c(OC)c2)s1
InChIKey: DUABHTXFYJRUEP-MHWRWJLKSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 504.49, ALogP 5.13, HBA 8, HBD 1, PSA 106.36, QED 0.32
Compound (SMILES): O=C(NCc1ccccc1)C1=CCCC1C(=O)N1CCCC1
InChIKey: UAYIGWDTSVNRIB-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 298.39, ALogP 2.26, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CNC(=O)COC(=O)[C@H](CC(C)C)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DUGZDTXPMNFUOR-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.53, ALogP 0.74, HBA 6, HBD 4, PSA 139.95, QED 0.21
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1OCCOc1c(C)cccc1C
InChIKey: PUYORRFYMDYWPL-XSFVSMFZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.63, ALogP 5.46, HBA 8, HBD 1, PSA 106.36, QED 0.23
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CCN(C)C3)C2)s1
InChIKey: KDGZHRKBPISWRM-MSOLQXFVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 456.61, ALogP 3.33, HBA 5, HBD 0, PSA 56.33, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1
InChIKey: XIIIEECJJAFWQT-MOPGFXCFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.61, ALogP 3.33, HBA 5, HBD 0, PSA 56.33, QED 0.69
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIKey: KKXGQUOGYDUWOF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 513.63, ALogP 7.03, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIKey: LWFGKMLICQWLKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 589.73, ALogP 8.7, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIKey: XLIQVPZXRKMXIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 589.73, ALogP 8.7, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)cc1
InChIKey: YZBUIQWOLSBWEX-OAQYLSRUSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.53, ALogP 2.93, HBA 5, HBD 2, PSA 112.81, QED 0.58
Compound (SMILES): O=C(c1cc(Cl)nc(Cl)c1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
InChIKey: BEKDJVBFUIBALF-GOSISDBHSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 517.39, ALogP 4.05, HBA 5, HBD 1, PSA 99.68, QED 0.53
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccs3)cccc12
InChIKey: FEOKXELSWFEHJU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase (DNA-PK) at 0.5 uM
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=C(O)c1c(-c2ccccc2)c2cc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc2n1Cc1ccccc1
InChIKey: OOKBPJJTMGNJJP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against Plasminogen activator inhibitor-1 by antibody assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 566.56, ALogP 6.75, HBA 5, HBD 2, PSA 97.63, QED 0.22
Compound (SMILES): CN(c1ccc(NC(=O)Oc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: FWZSNFIKXFSEMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.58, ALogP 5.14, HBA 8, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): Nc1nonc1-c1nc2cnccc2n1C1CC1
InChIKey: CTCKXCOHXZAARD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 242.24, ALogP 1.4, HBA 7, HBD 1, PSA 95.65, QED 0.73
Compound (SMILES): CCNc1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1Cl.O=C(O)C(F)(F)F
InChIKey: OMBZSIUWKVHPHP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.82, ALogP 3.57, HBA 5, HBD 2, PSA 66.49, QED 0.89
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Cl.O=C(O)C(F)(F)F
InChIKey: OYVISCHDAJWZBY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.98, ALogP 4.36, HBA 6, HBD 1, PSA 66.93, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(N/N=C(\S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: AMKQMFMNAUKYAY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 406.58, ALogP 3.76, HBA 4, HBD 4, PSA 82.59, QED 0.25
Compound (SMILES): CCN(CCCS(C)(=O)=O)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Br.O=C(O)C(F)(F)F
InChIKey: QAEQDFOTMABBEH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.5, ALogP 4.63, HBA 6, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)C1=C(C(=O)N2CCCC2)CCC1
InChIKey: CNWMCFLBRIFNIN-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.39, ALogP 2.41, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1cc(F)c(OC)cc1Cl.O=C(O)C(F)(F)F
InChIKey: PHHXKHYTRZHNOP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 420.92, ALogP 4.91, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: HQFNFOOGGLSBBT-AWNIVKPZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 596.43, ALogP 6.73, HBA 7, HBD 1, PSA 97.13, QED 0.18
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CCN(C)C3)C2)s1
InChIKey: XWEHIMBNPZBRQG-MOPGFXCFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.06, ALogP 4.28, HBA 4, HBD 0, PSA 47.1, QED 0.66
Compound (SMILES): CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12.O=C(O)C(=O)O
InChIKey: XVEKAZXGACBDNZ-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 354.48, ALogP 3.52, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): Cn1c(-c2nonc2N)nc2cnccc21
InChIKey: OHBDLKLACOYJNL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 216.2, ALogP 0.6, HBA 7, HBD 1, PSA 95.65, QED 0.64
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CN3CCCCC3)c21
InChIKey: BSEFFPZSDNLNBE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.39, ALogP 2.07, HBA 8, HBD 1, PSA 98.89, QED 0.78
Compound (SMILES): O=C(O)CNC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1
InChIKey: BYXZFAIHAQVBAH-XYOKQWHBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43184
Assay: Inhibition of A disintegrin and metalloprotease domain 12 (ADAM12) binding in cell based assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 393.19, ALogP 2.01, HBA 4, HBD 3, PSA 108.64, QED 0.65
Compound (SMILES): CC(C)C(NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)C(=O)O
InChIKey: IGLVFZBSZQBERJ-SFQUDFHCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43184
Assay: Inhibition of A disintegrin and metalloprotease domain 12 (ADAM12) binding in cell based assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 384.41, ALogP 2.82, HBA 3, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccsc3)cccc12
InChIKey: MHMBRJOWOVNUNC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase (DNA-PK) at 0.5 uM
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CCCCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3cccc(CS(C)(=O)=O)c3)n2)cc1
InChIKey: CCGBGVNOJXOFAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 482.61, ALogP 4.45, HBA 7, HBD 3, PSA 116.32, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)c(-c2ccccc2)c(C(=O)O)n3Cc2ccccc2)cc1
InChIKey: WSWFYJSQILZWCD-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against Plasminogen activator inhibitor-1 by antibody assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 538.67, ALogP 7.15, HBA 4, HBD 2, PSA 88.4, QED 0.23
Compound (SMILES): O=C(O)c1c(-c2ccccc2)c2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2n1Cc1ccccc1
InChIKey: PQISBVVPBYDLQW-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against Plasminogen activator inhibitor-1 by antibody assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 558.66, ALogP 7.52, HBA 4, HBD 2, PSA 88.4, QED 0.2
Compound (SMILES): O=C(O)c1c(-c2ccccc2)c2cc(NS(=O)(=O)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2)cc1
InChIKey: XSUHSKLZDSLGMA-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against Plasminogen activator inhibitor-1 by antibody assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 558.66, ALogP 7.52, HBA 4, HBD 2, PSA 88.4, QED 0.2
Compound (SMILES): O=C(NC1CCCN(Cc2ccc3c(c2)OCO3)C1)c1cc(Cl)cc(Cl)c1
InChIKey: KNMAQJJONKQGFX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.3, ALogP 4.12, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): COc1cc(C(=O)NCC2CCCN(Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C
InChIKey: XXDZODAIWCMDQB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.51, ALogP 3.38, HBA 6, HBD 1, PSA 69.26, QED 0.73
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Cc1ccc(NS(C)(=O)=O)cc1
InChIKey: VQQZEYGFUDENKO-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 478.74, ALogP 6.75, HBA 3, HBD 2, PSA 75.27, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)C(O)CN[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MLDXWEALUHVAQJ-OTDTYELYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 936.03, ALogP -3.22, HBA 14, HBD 13, PSA 404.94, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)C(O)CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: WAHCXYBUKGOGCQ-SHELQGHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 979.1, ALogP -1.59, HBA 14, HBD 13, PSA 399.15, QED 0.04
Compound (SMILES): CC(C)C[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(N)=O)C(C)C
InChIKey: YRVCUCHXJNOQRM-AEAFLJPSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.65, ALogP 3.16, HBA 5, HBD 4, PSA 130.75, QED 0.37
Compound (SMILES): CCC1=NN2C/C(=C/c3ccc(OCCOc4c(C)cccc4C)c(OC)c3)C(=O)N=C2S1
InChIKey: PCGLZMCNUHTWSN-UYRXBGFRSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha in FP assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.58, ALogP 4.82, HBA 7, HBD 0, PSA 72.72, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1
InChIKey: DTPHNKGJCJVBSM-YADHBBJMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.67, ALogP 4.44, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1C
InChIKey: LYSNALHFMZZUFA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 382.51, ALogP 4.42, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): CCC[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)NC(C(N)=O)C(C)C
InChIKey: LVNIPNSGVDFGFP-AMDLXHSDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards human immunodeficiency virus type 1 protease determined using continuum electrostatics solvation
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.72, ALogP 2.82, HBA 6, HBD 5, PSA 159.85, QED 0.21
Compound (SMILES): Cc1ccccc1C(=O)c1csc(NCCCNS(=O)(=O)c2cccc(F)c2)n1
InChIKey: LKHBVVSNWUZLQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Inhibitory concentration against mouse NPY5 receptor at 1 um
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 433.53, ALogP 3.6, HBA 6, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Cl.O=C(O)C(F)(F)F
InChIKey: HDRUIZCLTMSFAW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 414.98, ALogP 5.88, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1c(Cl)cc(C#N)cc1Cl.O=C(O)C(F)(F)F
InChIKey: KYXKNPFGHFCSTH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor 1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 432.36, ALogP 5.29, HBA 5, HBD 1, PSA 72.26, QED 0.67
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CN3CCNCC3)c21
InChIKey: OXZLPOLYTISTQY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 328.38, ALogP 0.49, HBA 9, HBD 2, PSA 110.92, QED 0.71
Compound (SMILES): COc1cccc(CNC(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: WOMLLLMSIOPHCS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of binding to MCHR1 of human neuronal IMR32-derived cell-line I3.4.2 (Galpha-16 transfected)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.48, ALogP 2.89, HBA 5, HBD 2, PSA 72.06, QED 0.78
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCC3CCCCC3)CCCCC2)CC1
InChIKey: QSSUKKCQDXBWMO-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 580.64, ALogP 4.39, HBA 5, HBD 3, PSA 90.7, QED 0.36
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCCCc3ccccc3)CCCCC2)CC1
InChIKey: GVKUXJWLOAVCSF-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 602.65, ALogP 4.44, HBA 5, HBD 3, PSA 90.7, QED 0.3
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCCc3ccccc3)CCCCC2)CC1
InChIKey: AJQRPIIDOYMRCS-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 588.62, ALogP 4.05, HBA 5, HBD 3, PSA 90.7, QED 0.33
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccccc3)CCCCC2)CC1
InChIKey: KIMSNQWEMJOSMN-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 574.6, ALogP 4.01, HBA 5, HBD 3, PSA 90.7, QED 0.38
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccccc3F)CCCCC2)CC1
InChIKey: VJKFFBCITMWDAV-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 592.59, ALogP 4.15, HBA 5, HBD 3, PSA 90.7, QED 0.37
Compound (SMILES): CCn1c(-c2nonc2N)nc2ccccc21
InChIKey: HCRQPXYLXXLKPT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 229.24, ALogP 1.69, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): Nc1nonc1-c1nc2cnccc2n1-c1ccccc1
InChIKey: JYSFZHAAVUOTPM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 278.28, ALogP 2.05, HBA 7, HBD 1, PSA 95.65, QED 0.6
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21
InChIKey: MBCJUIJWPYUEBX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 342.41, ALogP 0.92, HBA 9, HBD 3, PSA 119.71, QED 0.63
Compound (SMILES): CCn1c(-c2nonc2N)nc2cc(C(C)=O)ccc21
InChIKey: PUJFLPWFPLKMPM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 271.28, ALogP 1.89, HBA 7, HBD 1, PSA 99.83, QED 0.73
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C)nccc21
InChIKey: XXKDLQRQZKRLLN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 244.26, ALogP 1.39, HBA 7, HBD 1, PSA 95.65, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIKey: DIZZCQNEYVDBTK-AEGPPILISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor of human MDA-453 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.39, ALogP 3.11, HBA 5, HBD 0, PSA 93.95, QED 0.63
Compound (SMILES): O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)N2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: IDXBBCAFQDQEPO-YESZJQIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against mutant androgen receptor of LNCap cells
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 392.37, ALogP 2.03, HBA 5, HBD 0, PSA 104.07, QED 0.45
Compound (SMILES): CN(c1ccc(NS(=O)(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: ROIHUUVUCIGOLZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 537.67, ALogP 4.47, HBA 8, HBD 2, PSA 121.36, QED 0.3
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2nn(-c3ccccc3)[n+]([O-])c2c1
InChIKey: ZVHVJEWJNSDXDB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 347.38, ALogP 1.84, HBA 7, HBD 2, PSA 122.58, QED 0.43
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(Cl)cc4)cc3)C2)C1
InChIKey: JKXQDEDKAMWMTC-PKTZIBPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455, ALogP 3.91, HBA 3, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VNAMQVKGDZPLAI-TVAAOUNESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 889.09, ALogP 3.36, HBA 11, HBD 6, PSA 251.59, QED 0.08
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cc(Cl)cc(S(=O)(=O)NC(=O)c2ccccc2)c1
InChIKey: NRUTUFLNCYLDNR-KUCMJJRQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1030.62
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WQJCWOJNLIJQKF-HJEQBHELSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 881.88, ALogP 3, HBA 11, HBD 6, PSA 251.59, QED 0.1
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIKey: UBMBUNYJDCTBCJ-GPKGDWGFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 891.44, ALogP 2.04, HBA 12, HBD 7, PSA 288.89, QED 0.08
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1nnc(NC(C)=O)s1
InChIKey: XEMIEQMEUCKSPZ-MSTNHUBXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 878.05, ALogP 0.5, HBA 15, HBD 7, PSA 306.47, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1nn[nH]n1
InChIKey: YYMWWVSGMAQHPJ-QMJGUQGKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 733.82, ALogP 1.15, HBA 11, HBD 6, PSA 242.81, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: RTDNNHMXBSFDAB-KVJDXRNMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 925.07, ALogP 3.6, HBA 11, HBD 6, PSA 251.59, QED 0.08
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3cc(F)ccc3C(F)(F)F)c(OC)c2)s1
InChIKey: WOVGPIQBIVGZJW-RIYZIHGNSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.48, ALogP 5.39, HBA 7, HBD 1, PSA 97.13, QED 0.25
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCC=C1C(=O)CCCc1ccccc1
InChIKey: CQOGRJBEZFMVTP-PKOBYXMFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 336.43, ALogP 3.43, HBA 3, HBD 0, PSA 61.17, QED 0.8
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(OC(F)(F)F)cc4)s3)C2)C1
InChIKey: IEFKJRFEVBPDOZ-MSOLQXFVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.58, ALogP 4.22, HBA 5, HBD 0, PSA 56.33, QED 0.6
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(Cl)cc1Cl
InChIKey: BVCRBYAZJKJYDA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 407.35, ALogP 5.41, HBA 4, HBD 1, PSA 48.47, QED 0.7
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Br
InChIKey: DGJZQKKOYYDIGL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 459.43, ALogP 5.99, HBA 4, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): CNC(=O)COC(=O)[C@H](Cc1ccccc1)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XWVDCIAEIKEQHI-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.54, ALogP 0.93, HBA 6, HBD 4, PSA 139.95, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: ZPHIGADCEJRCRP-MRTJMDALSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 754, ALogP 2.83, HBA 9, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): COc1cccc(OC)c1C(=S)c1c(N)nc2ccc(C(=O)c3c(F)cccc3F)cn12
InChIKey: YKHVIOOOXXEIBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 453.47, ALogP 4.21, HBA 7, HBD 1, PSA 78.85, QED 0.35
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)s3)C2)C1
InChIKey: XNCXMOJZOJYPBA-OALUTQOASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity towards the human MCH-R1 receptor by displacing [125I]Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.58, ALogP 4.34, HBA 4, HBD 0, PSA 47.1, QED 0.64