lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nnnn21
InChIKey: AYCHCVUKHOSWTG-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.13, ALogP 4.38, HBA 5, HBD 0, PSA 63.91, QED 0.59
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCCO)n21
InChIKey: OISQKZHMDXVZKJ-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 587.32, ALogP 5.13, HBA 6, HBD 1, PSA 92.5, QED 0.37
Compound (SMILES): Nc1ccc2cc(C3OCCCO3)ccc2n1
InChIKey: QTYSUHTYOLPZNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TEC (SINGLE PROTEIN), Mus musculus
UniProt: Q8CFK4
Assay: Displacement of PRP-1 peptide from mouse Tec kinase SH3 domain by fluorescence polarization
Measurement: Kd = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 230.27, ALogP 2.25, HBA 4, HBD 1, PSA 57.37, QED 0.82
Compound (SMILES): O=C1NC(=O)/C(=C2/C(=O)Nc3ccc(F)cc32)S1
InChIKey: DBFLLSDFWIVDGL-FPLPWBNLSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 264.24, ALogP 1.47, HBA 4, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12
InChIKey: LSGOTAXPWMCUCK-RYUDHWBXSA-N
Target: Phenol oxidase (SINGLE PROTEIN), Plutella xylostella
UniProt: B5U2Z5
Assay: Inhibition of phenoloxidase activity in hemolymph of Spodoptera exigua fifth-instar larvae using DOPA substrate
Measurement: IC50 = 42480 nM (pChEMBL 4.369999885559082)
Descriptors: MW 260.29, ALogP 0.42, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): CC(=O)OCCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: IJHCQZSIRPACKX-RUZDIDTESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 629.36, ALogP 5.71, HBA 7, HBD 0, PSA 98.57, QED 0.22
Compound (SMILES): N=C(S)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
InChIKey: YCHNEMRZDSXSSR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 339.4, ALogP 3.45, HBA 3, HBD 3, PSA 57.88, QED 0.37
Compound (SMILES): N/C(=N/O)C1c2cccc3c2N(CCNC3=O)C1c1ccc(F)cc1
InChIKey: DNFYHIZELWDCHJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 340.36, ALogP 1.96, HBA 4, HBD 3, PSA 90.95, QED 0.34
Compound (SMILES): O=C1NCCn2cc(/C(=N/O)c3ccccc3)c3cccc1c32
InChIKey: MJGGHKNWHJAKEU-CAPFRKAQSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 305.34, ALogP 2.61, HBA 4, HBD 2, PSA 66.62, QED 0.43
Compound (SMILES): O=C1NCCn2c(-c3ccc(F)cc3)c(-c3cc[nH]n3)c3cccc1c32
InChIKey: QLAWXEAEDQPMMS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.37, ALogP 3.58, HBA 3, HBD 2, PSA 62.71, QED 0.58
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCNCC3)n21
InChIKey: STPAECMJMZUXFA-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 599.34, ALogP 4.18, HBA 6, HBD 1, PSA 87.54, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3O)CC2)c1
InChIKey: DVUOLRXHRNQYNQ-PBBVDAKRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 577.68, ALogP 4.19, HBA 9, HBD 5, PSA 144.75, QED 0.17
Compound (SMILES): COc1ccccc1-c1ccc(CC(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: QBIOYSMPHPCHRI-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 458.56, ALogP 4.41, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccc([N+](=O)[O-])cc3)CCCCC2)CC1
InChIKey: DKDVQTMJVOKNKF-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 633.58, ALogP 3.55, HBA 7, HBD 3, PSA 150.91, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: GJKUAPTZMDGJBK-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 602.61, ALogP 3.96, HBA 5, HBD 3, PSA 107.77, QED 0.38
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3)CCCCC2)CC1
InChIKey: MKFBNUWVWSYGTO-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 656.58, ALogP 4.67, HBA 5, HBD 3, PSA 107.77, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: FZZSUZOMDHLDFS-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 644.69, ALogP 4.94, HBA 5, HBD 3, PSA 107.77, QED 0.34
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccco3)CCCCC2)CC1
InChIKey: LATBGKQTCDABGP-HSZRJFAPSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 578.54, ALogP 3.24, HBA 6, HBD 3, PSA 120.91, QED 0.4
Compound (SMILES): CCn1c(-c2nonc2N)nc2cc(O)ccc21
InChIKey: SMOIUJIEWOAXRW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 245.24, ALogP 1.39, HBA 7, HBD 2, PSA 102.99, QED 0.71
Compound (SMILES): CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)N32)cc1
InChIKey: YUEQSCZGJIMBFG-PCCBWWKXSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.48, ALogP 3.37, HBA 5, HBD 0, PSA 104.07, QED 0.38
Compound (SMILES): O=C(CNc1ccccc1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
InChIKey: VNMIRICHZJJRLM-JOCHJYFZSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 476.56, ALogP 3.14, HBA 5, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIKey: SPCZPSTVIFPUHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.59, ALogP 6.33, HBA 7, HBD 3, PSA 116.32, QED 0.21
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: PPTQWMQTXBVAHT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) by Kinomescan method
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 575.55, ALogP 5.44, HBA 7, HBD 4, PSA 142.34, QED 0.22
Compound (SMILES): CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: YJFKREHADGLMHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 575.55, ALogP 5.44, HBA 7, HBD 4, PSA 142.34, QED 0.22
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(N(C)c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc2)cc1
InChIKey: GJRXTJDKSVWHHF-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 544.64, ALogP 5.38, HBA 8, HBD 3, PSA 133.39, QED 0.24
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: ZMDSDIMLVJXMJA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.6, ALogP 6.08, HBA 8, HBD 3, PSA 125.55, QED 0.22
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: SNRUTMWCDZHKKM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 573.56, ALogP 5.18, HBA 8, HBD 4, PSA 151.57, QED 0.23
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: BZDKOFCRFQFKOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.56, ALogP 5.18, HBA 8, HBD 4, PSA 151.57, QED 0.23
Compound (SMILES): COc1cccc(S(=O)(=O)NCCCNc2ncc(C(=O)c3ccccc3C)s2)c1
InChIKey: MSEYOSOAMOYBBP-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.57, ALogP 3.47, HBA 7, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): CN(C)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: FYGFCQLVSPTQEJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 332.4, ALogP 3.16, HBA 4, HBD 0, PSA 42.31, QED 0.58
Compound (SMILES): CNC(=O)COC(=O)[C@H](CCC(N)=O)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OCIOZBZMYBMEGL-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 431.5, ALogP -1.04, HBA 7, HBD 5, PSA 183.04, QED 0.14
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3Br)c(OC)c2)s1
InChIKey: SZJIWCQSUXKDQT-MHWRWJLKSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 499.39, ALogP 5, HBA 7, HBD 1, PSA 97.13, QED 0.35
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1
InChIKey: XQYRZJRJIFRNGI-UXHICEINSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 470.64, ALogP 3.72, HBA 5, HBD 0, PSA 56.33, QED 0.65
Compound (SMILES): COC(=O)C(NC(=O)C(NC(=O)[C@H](Cc1ccccc1)C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: YBWAJXBCPYCNKK-XZLIQMHSSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 730.9, ALogP 4.09, HBA 8, HBD 5, PSA 172.16, QED 0.11
Compound (SMILES): CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IWBLLBMVYSEIPL-SFHVURJKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.58, ALogP 1.41, HBA 6, HBD 5, PSA 155.74, QED 0.14
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(SC)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: PUHJZFAROGKHJQ-VGOFMYFVSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 574.53, ALogP 6.43, HBA 8, HBD 1, PSA 97.13, QED 0.11
Compound (SMILES): C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChIKey: GVKKJJOMQCNPGB-JTQLQIEISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.37, ALogP 3.44, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CC(c5ccc(F)cc5)NC4=O)ccc32)cc1
InChIKey: AISRCZMZSLSDTC-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.52, ALogP 3.07, HBA 5, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): O=C(Oc1ccc(Cl)cc1C(=O)c1cccc(Cl)c1Cl)c1ccccc1
InChIKey: JCVKGUGNMJNQHT-UHFFFAOYSA-N
Target: Basic phospholipase A2 1 (SINGLE PROTEIN), Naja melanoleuca
UniProt: P00599
Assay: In vitro inhibitory concentration against phospholipase A2 of Naja melanoleuca venom
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 405.66, ALogP 6.1, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(Nc2ccc3c(c2)c(-c2ccccc2)c(C(=O)O)n3Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: UVJRXZAXZLGJRX-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 550.7, ALogP 9.76, HBA 3, HBD 2, PSA 54.26, QED 0.21
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccccc4C(F)(F)F)s3)C2)C1
InChIKey: MFRUFOHSOXJFRJ-SJORKVTESA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 494.58, ALogP 4.34, HBA 4, HBD 0, PSA 47.1, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C[C@H]3CC[C@@H]2NC3)CC1
InChIKey: KHTORJRLHSSEND-HBMTYJCASA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 568.78, ALogP 4.34, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C[C@@H]3CC[C@@H]2NC3)CC1
InChIKey: KHTORJRLHSSEND-QWMXJGQVSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 568.78, ALogP 4.34, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CCn1c(-c2nonc2N)nc2ccc(F)cc21
InChIKey: CFCWMGRWMVZFQN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 247.23, ALogP 1.83, HBA 6, HBD 1, PSA 82.76, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(OC)nccc21
InChIKey: FCLXDURGMFADMC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 260.26, ALogP 1.09, HBA 8, HBD 1, PSA 104.88, QED 0.75
Compound (SMILES): CCOc1nccc2c1nc(-c1nonc1N)n2CC
InChIKey: ATTRJLKUPUIICC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 274.28, ALogP 1.48, HBA 8, HBD 1, PSA 104.88, QED 0.77
Compound (SMILES): Cc1ccc(OC(=O)c2cccc(Cl)c2)c(C(=O)c2cccc(Cl)c2)c1
InChIKey: YOUUBXVEPUUUGN-UHFFFAOYSA-N
Target: Acidic phospholipase A2 EC-I (SINGLE PROTEIN), Echis carinatus
UniProt: Q7T3S7
Assay: In vitro inhibitory concentration against phospholipase A2 of Echis carinatus venom
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.25, ALogP 5.75, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(CN(O)C(=O)Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: CVIUWFPYBLVFIM-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 390.51, ALogP 3.32, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C/N=C(\S)NNc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: ATQMEBMVFMQCMK-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 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 406.58, ALogP 3.76, HBA 4, HBD 4, PSA 82.59, QED 0.25
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCCNc2nc(C(=O)c3ccccc3C)cs2)c1
InChIKey: AFUWFLOUXOEKPA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 475.59, ALogP 3.48, HBA 8, HBD 2, PSA 106.62, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: XMQNMDKGRBNKJS-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 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.51, ALogP 3.21, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1
InChIKey: YRYMNUWIOHEDMZ-RTWAWAEBSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 454.64, ALogP 3.88, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cc(O)cc1F
InChIKey: LMRZWFITLLJWPB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.24, ALogP 4.67, HBA 6, HBD 2, PSA 97.69, QED 0.43
Compound (SMILES): CN1CCN(CCOc2cc(F)c(C(=O)c3c(N)nc4ccc(C(=O)c5c(Cl)cccc5Cl)cn34)c(F)c2)CC1
InChIKey: DDPXHKZKKGHHCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 588.44, ALogP 4.59, HBA 8, HBD 1, PSA 93.17, QED 0.3
Compound (SMILES): O=C(O)c1cc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2n1Cc1ccccc1
InChIKey: MPTVOCKJLMHNEQ-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 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 482.56, ALogP 5.86, HBA 4, HBD 2, PSA 88.4, QED 0.3
Compound (SMILES): COc1cccc(C(=O)NC2CCCN(Cc3ccc4c(c3)OCO4)C2)c1
InChIKey: QMDNVVIVCHVJDP-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.43, ALogP 2.82, HBA 5, HBD 1, PSA 60.03, QED 0.88
Compound (SMILES): O=C(NC1CCCN(Cc2ccc3c(c2)OCO3)C1)c1cccc(Cl)c1
InChIKey: YUXICMCJPYHUSY-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.85, ALogP 3.46, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): CCn1c(-c2nonc2N)nc2ccncc21
InChIKey: XDQUYQKTDSDQRL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 230.23, ALogP 1.08, HBA 7, HBD 1, PSA 95.65, QED 0.71
Compound (SMILES): CCn1c(-c2ccccc2)nc2cnccc21
InChIKey: NWFAOTMMMFOPSB-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 223.28, ALogP 3.12, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccccc3)nccc21
InChIKey: JYZSQHAEJSRWLL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration against MSK-1
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 306.33, ALogP 2.75, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1Cl.O=C(O)C(F)(F)F
InChIKey: IPLJODHOBMJVDD-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 402.93, ALogP 4.77, HBA 5, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)c(OC)c2)s1
InChIKey: UPDJMXNPYVGINB-OVCLIPMQSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of estrogen-related receptor alpha Gal4 activity
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 556.49, ALogP 6.27, HBA 7, HBD 1, PSA 97.13, QED 0.2
Compound (SMILES): O=C(NCc1ccccc1)C1=CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)CO
InChIKey: VPNMCINSWMVXMW-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.42, ALogP 1.19, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): CCN(CCCC#N)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1C
InChIKey: URZADVOXNOVKLK-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.49, ALogP 3.93, HBA 6, HBD 1, PSA 81.49, QED 0.72
Compound (SMILES): CCC[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(N)=O)C(C)C
InChIKey: VPHKWUISYSWPPF-OSIBBQKWSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.62, ALogP 2.92, HBA 5, HBD 4, PSA 130.75, QED 0.38
Compound (SMILES): O=C(CCCc1ccccc1)C1=CCCC1C(=O)N1CCCC1
InChIKey: JFQQNRVTXZTKKE-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 311.43, ALogP 3.54, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cccs2)s1
InChIKey: YFZMRHFEVGODEE-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 = 1 nM (pChEMBL 9)
Descriptors: MW 421.57, ALogP 3.52, HBA 7, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): CSCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: QFTDPCREZCGEQF-QTZUSNQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 622.87, ALogP 4.01, HBA 7, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): Cc1ccccc1C(=O)c1csc(NCCCNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)n1
InChIKey: OJBJPKNOXBHZGJ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.98, ALogP 5.14, HBA 6, HBD 2, PSA 88.16, QED 0.3
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(Cl)cc4Cl)s3)C2)C1
InChIKey: ICTKGEBMSWRASM-SJORKVTESA-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 495.48, ALogP 4.62, HBA 4, HBD 0, PSA 47.1, QED 0.62
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NCc3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: IXVZBDKTAIRGPK-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 478.57, ALogP 5.1, HBA 5, HBD 3, PSA 108.64, QED 0.31
Compound (SMILES): CCn1c(-c2nonc2Cl)nc2cnccc21
InChIKey: IZGYUNKVFOGOOL-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 249.66, ALogP 2.15, HBA 6, HBD 0, PSA 69.63, QED 0.7
Compound (SMILES): Nc1nonc1-c1nc2cc[nH]cc-2n1
InChIKey: WCKMSLQUHDLTQQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 202.18, ALogP 0.54, HBA 6, HBD 2, PSA 106.51, QED 0.6
Compound (SMILES): Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4cccc(-c5ccccc5)c4)oc3C)cc2)C(=O)O)cc1
InChIKey: OWGYDBJOWZBKDM-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 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 547.65, ALogP 7.71, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: BSLVWSICEUYFTE-SZFUDVHCSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 476.42, ALogP 3.68, HBA 6, HBD 0, PSA 113.3, QED 0.32
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCCN2CCN(c3cccc(OC)c3)CC2)NC#N)c1
InChIKey: RBWTVTMNRNPANQ-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY to membranes of SK-N-MC cells expressing the human Y1 receptors
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 615.74, ALogP 4.17, HBA 10, HBD 3, PSA 144.04, QED 0.07
Compound (SMILES): O=C(Cc1cccs1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
InChIKey: CWEWMLKWBMKRPU-HXUWFJFHSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 467.57, ALogP 3.34, HBA 5, HBD 1, PSA 86.79, QED 0.62
Compound (SMILES): CN(c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: XGJGNIZVSIGIJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human VEGFR2 kinase
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 501.61, ALogP 4.71, HBA 7, HBD 2, PSA 104.29, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(CC(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIKey: PPUDNFXJSZDKQT-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.56, ALogP 4.41, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Cc3ccc(Cl)cc3)CCCCC2)CC1
InChIKey: TZYMHANBLBRGLT-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 637.05, ALogP 4.23, HBA 5, HBD 3, PSA 107.77, QED 0.34
Compound (SMILES): COc1cccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)c1
InChIKey: VTYFXSGVWVZOFL-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 632.63, ALogP 3.58, HBA 6, HBD 3, PSA 117, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: SDXNKLFMLKIOBP-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 632.63, ALogP 3.58, HBA 6, HBD 3, PSA 117, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1OC
InChIKey: KXSRHFDSVLRCCT-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 662.66, ALogP 3.59, HBA 7, HBD 3, PSA 126.23, QED 0.3
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Cc3cccs3)CCCCC2)CC1
InChIKey: AWDCZSOETVHKLV-RUZDIDTESA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 608.64, ALogP 3.64, HBA 6, HBD 3, PSA 107.77, QED 0.36
Compound (SMILES): CN1CC[C@@H](N(C)C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccccc4Cl)s3)C2)C1
InChIKey: MHTQBXQOUGXETQ-SJORKVTESA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 461.03, ALogP 3.97, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): Nc1nonc1-c1nc2cnccc2n1C1CCCCC1
InChIKey: JRYCXZUZWFHQPB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibitory concentration exhibited towards MSK-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.32, ALogP 2.57, HBA 7, HBD 1, PSA 95.65, QED 0.78
Compound (SMILES): O=C(NC1CCCN(Cc2ccc3c(c2)OCO3)C1)c1cc(O)cc(O)c1
InChIKey: XKQVTWGFVGCWSC-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 370.41, ALogP 2.22, HBA 6, HBD 3, PSA 91.26, QED 0.76
Compound (SMILES): Cc1ccc(CCCNC(=O)Cc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIKey: TWTHGYUHHYKVKM-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 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.51, ALogP 2.97, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(N)=O)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: ZLEKHXJFPDDPSY-BBCNIDKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 3134 nM (pChEMBL 5.5)
Descriptors: MW 591.75, ALogP 1.74, HBA 7, HBD 6, PSA 188.95, QED 0.17
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: SPXFAUXQZWJGCJ-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 339.44, ALogP 2.51, HBA 3, HBD 0, PSA 64.41, QED 0.83
Compound (SMILES): Cl.NCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: DPVMCOIVRZSKKX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.38, ALogP 2.95, HBA 4, HBD 1, PSA 65.09, QED 0.59
Compound (SMILES): CCC(CNc1cc(C)nc2c1NC(=O)CN2c1ccc(Cl)cc1Cl)OC.O=C(O)C(F)(F)F
InChIKey: KXGZBPUROLGYPG-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 409.32, ALogP 4.62, HBA 5, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: XYGOXKHGDAYKQY-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 380.54, ALogP 5.23, HBA 4, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.83, ALogP 3.47, HBA 6, HBD 1, PSA 94.83, QED 0.62
Compound (SMILES): CCCN(CC1CCC1)c1cc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1Cl
InChIKey: MUSMKRABVBLXDR-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 423.95, ALogP 5.02, HBA 5, HBD 1, PSA 72.26, QED 0.71
Compound (SMILES): O=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc2)cc1)c1cc2ccccc2o1
InChIKey: FQMVAYHQICVINW-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Bos taurus
UniProt: O77656
Assay: Inhibitory concentration against MMP-13 of bovine articular cartilage explants
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 480.5, ALogP 3.08, HBA 6, HBD 4, PSA 145.94, QED 0.3
Compound (SMILES): COc1ccccc1CNC(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DWVWEWJZCJHORM-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.48, ALogP 2.89, HBA 5, HBD 2, PSA 72.06, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)cc2Cl)cc1
InChIKey: OJGGGWVKDALWMY-HXUWFJFHSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Compound was tested for inhibition of tubulin polymerisation
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 470.94, ALogP 3.63, HBA 5, HBD 3, PSA 121.6, QED 0.49
Compound (SMILES): COc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: UASNBNABAMKUHS-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.38, ALogP 3.31, HBA 5, HBD 0, PSA 51.91, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(CO)cc3)cccc12
InChIKey: GQVASXBFAOLNLS-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.38, ALogP 2.79, HBA 5, HBD 1, PSA 62.91, QED 0.8
Compound (SMILES): NC(=O)c1cc(F)c(C(=O)c2c(N)nc3ccc(C(=O)c4c(Cl)cccc4Cl)cn23)c(F)c1
InChIKey: DBMDDPPJNJATQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 489.27, ALogP 4.06, HBA 6, HBD 2, PSA 120.55, QED 0.41
Compound (SMILES): COc1cc(C(=O)N(C)C2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1C
InChIKey: KLOHCIQHDRBKEE-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 3.48, HBA 6, HBD 0, PSA 60.47, QED 0.7
Compound (SMILES): COC(=O)c1ccc(NC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
InChIKey: JJBRUWDDMOBYPF-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 661.63, ALogP 3.82, HBA 7, HBD 4, PSA 146.1, QED 0.27
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)C(F)(F)F)CCCCC2)CC1
InChIKey: HNZBQJZOBDROGE-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 580.48, ALogP 2.9, HBA 5, HBD 3, PSA 107.77, QED 0.42
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)c1ccccc1
InChIKey: GHHOCKKJRMXKCY-DARJONFPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 812.99, ALogP 1.69, 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)Cc1ccccc1
InChIKey: QIECPRJVQVQENL-HZUJYMBASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 827.02, ALogP 1.83, HBA 11, HBD 6, PSA 251.59, QED 0.09
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)c1ccc2ccccc2c1
InChIKey: JJDMVDPGZYYIBS-MIXLVKGHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 863.05, ALogP 2.85, HBA 11, HBD 6, PSA 251.59, QED 0.09
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)c1cccc(Cl)c1
InChIKey: LNHXLYCLAILNRP-VUPBOOMKSA-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 847.44, ALogP 2.35, 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)c1cccc([N+](=O)[O-])c1
InChIKey: QRLGKCUMBHXIQT-VUPBOOMKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 857.99, ALogP 1.6, HBA 13, HBD 6, PSA 294.73, QED 0.06
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)c1cccc(-c2ccccc2)c1
InChIKey: ZSPDGBMETRCYDG-TVAAOUNESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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)c1ccc([N+](=O)[O-])cc1
InChIKey: UZSBKYPYNFGRIL-VUPBOOMKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 857.99, ALogP 1.6, HBA 13, HBD 6, PSA 294.73, QED 0.06
Compound (SMILES): CCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC
InChIKey: CBFVBEMCWJYACH-FOWTUZBSSA-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 = 2200 nM (pChEMBL 5.659999847412109)
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@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: XLXYOWSUVOIWNA-SMYSXFNISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 640.84, ALogP 2.3, HBA 8, HBD 5, PSA 180, QED 0.18
Compound (SMILES): CSCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: MWJGDTZPZCVPJM-PELGVBSDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity towards Beta-secretase determined using continuum electrostatics solvation
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 707.98, ALogP 3.76, HBA 8, HBD 6, PSA 174.96, QED 0.13