lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1[C@]1(O)CCCC[C@H]1N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GZULFGFRHZXXKQ-ZEQKJWHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.57, ALogP 3.55, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IVZGEIYAIJCDDR-JPRYDEJLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5Cl)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: CIEOLLDIUUWRAM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: XQBUMQMRPGEFTC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(C#N)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: AUMGXDRTMXHQMJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 485.51, ALogP 2.54, HBA 11, HBD 1, PSA 153.21, QED 0.35
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: YSBFLLZNALVODA-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent detection based cAMP Hunter assay
Measurement: EC50 = 391.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 312.5, ALogP 6.38, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): CC(C)(O)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: NMQGPYPYJSEVSC-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.72, ALogP 5.35, HBA 7, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 399.41, ALogP 3.07, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: QMECXENLVJOBDP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-XZOQPEGZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-IETPPXJMSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@@]1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-WIOPSUGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity at human mu opioid receptor in BHK cells by GTPgammaS binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: MCFKNUKIBRIAQU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(Cl)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: FBMNTUOAGVOQKV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CCC[C@]1(CC(=O)O)OCCc2c1sc1c(C)cc(F)c(C#N)c21
InChIKey: XEPYXSNMTYAXLO-GOSISDBHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Reduction of viral RNA and protein in Huh7 cells containing HCV sub-genomic replicon
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 347.41, ALogP 4.26, HBA 4, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): CCCCCCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: PUIPOGMHHGKFAG-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 352.41, ALogP 4.15, HBA 4, HBD 2, PSA 85.22, QED 0.36
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: ZDMPIRIBTNKPIS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.21, ALogP 3.17, HBA 4, HBD 2, PSA 71.34, QED 0.49
Compound (SMILES): CCCCCCC/C=C/CCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-HRNDJLQDSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIKey: NNWLPFQBLCNFON-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.77, ALogP 2.51, HBA 4, HBD 2, PSA 71.34, QED 0.5
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RJXLKDFSBJOHBM-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.69, ALogP 4.96, HBA 7, HBD 2, PSA 81.59, QED 0.4
Compound (SMILES): Cc1cc(-c2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2)c(F)cc1F
InChIKey: AIIFWEAZXJDTSZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 408.23, ALogP 2.48, HBA 3, HBD 5, PSA 135.29, QED 0.48
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): COCCCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: GTOXTYNPQZEAIY-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.69, ALogP 5.23, HBA 7, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C(F)(F)F)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: UVQLPCJQNUCWNY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): O=C1NCN(CCc2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: QYDCMTRUYZGQLR-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 417.6, ALogP 4.18, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C#N)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: KZPFLNKFNJQZAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 485.51, ALogP 2.54, HBA 11, HBD 1, PSA 153.21, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(Cl)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: FZKRWJLOBPSPCD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-OCRCMMMQSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-XHYZWKIJSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]c(-c2ccccc2)n1
InChIKey: FBXNYCPVKALBHC-GDNBJRDFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)OCCCCO)ccc2o1
InChIKey: CZOMEDQNPBKSPG-XSMVLQQNSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity to factor IXa
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 551.64, ALogP 3.64, HBA 8, HBD 3, PSA 151.63, QED 0.13
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake evaluated at the monoamine transporter (NET)
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccnc6ccccc56)CC4)c(=O)c23)C1
InChIKey: IXHFUNSVBJAYHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: IC50 = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(Cl)ccc1Sc1ccccc1
InChIKey: XQCFHDCUVOOGPX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 353.87, ALogP 5.67, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: WPZSQSSOBHCYOZ-LCYFTJDESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 362.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 266.26, ALogP 3.09, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: CHWVDGYLKPLBES-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.21, ALogP 2.65, HBA 3, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: PKRAENCMWFWKSB-IEKJTBOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 657.86, ALogP 3.52, HBA 7, HBD 6, PSA 171.01, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1
InChIKey: SIUMEPYYYNRSSX-BGVJURHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 625.81, ALogP 3.34, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): CCc1nc(/C=C2\C(=O)Nc3ccccc32)c[nH]1
InChIKey: HGTBDLWIYIDEEH-XFFZJAGNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.28, ALogP 2.46, HBA 2, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: VWEMLWZEBKVSHE-KOPQTXDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 613.8, ALogP 3.2, HBA 6, HBD 5, PSA 150.78, QED 0.18
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cccnc1
InChIKey: ALVGMCFQOGIUFY-WQLSENKSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 222.25, ALogP 2.57, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cncc6ccccc56)CC4)c(=O)c23)C1
InChIKey: HIBUHKNMTZCDMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): NNC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: XQMRHWSGTVEDFG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Escherichia coli methionine aminopeptidase in presence of 5 uM Manganese
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 236.66, ALogP 2.2, HBA 3, HBD 2, PSA 68.26, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2Cl)o1
InChIKey: PJGGWIHXGHQXMM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 222.63, ALogP 3.3, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
InChIKey: WJNQZXPCJCLCNG-JOCHJYFZSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 374.48, ALogP 4.06, HBA 4, HBD 2, PSA 65.28, QED 0.62
Compound (SMILES): CC(C)=CCc1c(O)c(O)cc2c(=O)c3c(O)c4c(cc3oc12)OC(C)C4(C)C
InChIKey: ZYJVDWWKUSJAQY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 396.44, ALogP 4.63, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
InChIKey: UIIGEZZURHDEDK-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 410.47, ALogP 5.04, HBA 6, HBD 3, PSA 100.13, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1
InChIKey: KDODYFOOJCIHGK-GIDUJCDVSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 393.46, ALogP 4.4, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): C=CC(C)(C)c1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)cc3c(=O)c2c1O
InChIKey: LVKPSBFBKBJJOB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccn2c(C(=O)O)cc(C#N)c2c1)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: PNFWFELNDKGOCV-ANYOKISRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against VHR phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.99, HBA 6, HBD 4, PSA 161, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(C#N)cc(C(=O)O)n2c1)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BALRLUXRIVFQOY-ANYOKISRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against VHR phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.99, HBA 6, HBD 4, PSA 161, QED 0.34
Compound (SMILES): CCCCNC(=O)c1cc2c(C)n[nH]c2s1
InChIKey: MNXLTLCOWQQAKN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibitory activity against MK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.33, ALogP 2.46, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(C)n[nH]c2s1
InChIKey: ORWCFWCLFTZXTR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibitory activity against MK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.35, ALogP 2.8, HBA 3, HBD 1, PSA 48.99, QED 0.91
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NC3CCCCC3)cc12
InChIKey: SGCQJCPNXKHNPH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibitory activity against MK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.37, ALogP 3, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NCc3ccccc3)cc12
InChIKey: KASGWSVWRRHWBU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibitory activity against MK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.35, ALogP 2.86, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: DCRJMZNHTPDFNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.43, ALogP 4.16, HBA 3, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc2c(C#N)cc(C(=O)O)n2c1
InChIKey: TXNWJPNJWYHMHH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against VHR phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.49, ALogP 3.97, HBA 5, HBD 3, PSA 131.9, QED 0.45
Compound (SMILES): CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)O)n12)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: FWGCGVSTSUFNCA-ZYZRXSCRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against VHR phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 3.63, HBA 6, HBD 3, PSA 141.13, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C#N)c2cccc(O[C@@H](CC(C)C)C(=O)NC(CC(=O)O)c3ccccc3)n12
InChIKey: GBZIUPAPXTXTRI-AKRCKQFNSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against VHR phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.54, ALogP 4.11, HBA 7, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: YDVBKYKVTWRKIY-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of 6xHis-tagged recombinant human DPP4 expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin by fluorometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 243.31, ALogP 1.07, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccncc1
InChIKey: VBIZUNYMJSPHBH-OQLLNIDSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.25, ALogP 1.55, HBA 4, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
InChIKey: JFHXVIXBGWKRGK-OALUTQOASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of 6xHis-tagged recombinant DPP7 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Nle-Pro-aminomethylcoumarin after 20 mins by fluorometric assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.41, ALogP 2.74, HBA 3, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)cc12
InChIKey: MELHJKUYOBXOER-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibitory activity against MK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 181.22, ALogP 1.03, HBA 3, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): CCCCCCCOc1ccc(CC[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: NMRLBSIYIBOLLJ-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1PR1 expressed in CHO cells coexpressing CRE-beta-lactamase reporter assessed as inhibition of forskolin-stimulated beta-lactamase expression
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.43, ALogP 3.8, HBA 4, HBD 3, PSA 102.01, QED 0.36
Compound (SMILES): CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)c3ccccc3)n12)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: ZRQNHCUCPHPESK-WKDCXCOVSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against VHR phosphatase
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 523.59, ALogP 5.17, HBA 6, HBD 2, PSA 120.9, QED 0.26
Compound (SMILES): O=C(NCc1ccccc1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: CNVFENCTUFMYBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against COT
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.42, ALogP 4.22, HBA 3, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: COQMBZDAQWGIGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.44, ALogP 4.26, HBA 3, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(-c4ccccc4)[nH]nc3s2)cc1
InChIKey: OJLPXQRQXJPIKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): CN1CCN(C(=O)c2cc3c(-c4ccccc4)[nH]nc3s2)CC1
InChIKey: UJXSEZDSHGPMOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.43, ALogP 2.68, HBA 4, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(OCc2cccc3c(C#N)cc(C(=O)c4ccccc4)n23)cc1
InChIKey: SRAFQSKWPYXHJW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against VHR phosphatase
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 613.71, ALogP 7.08, HBA 6, HBD 2, PSA 120.9, QED 0.14
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccncc1
InChIKey: PIEWMLRJDLRRIA-OVCLIPMQSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 286.25, ALogP 1.46, HBA 6, HBD 2, PSA 117.72, QED 0.5
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: ZMNWFTYYYCSSTF-SOAUALDESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against src
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 621.75, ALogP 4.48, HBA 10, HBD 2, PSA 136.43, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)c(O)c1
InChIKey: ZOHSDJUPFBCELP-GZTJUZNOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 4032 nM (pChEMBL 5.389999866485596)
Descriptors: MW 301.35, ALogP 2.6, HBA 5, HBD 2, PSA 78.07, QED 0.63
Compound (SMILES): CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIKey: RAGOYPUPXAKGKH-XAKZXMRKSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 700.79, ALogP 4.57, HBA 12, HBD 1, PSA 115.7, QED 0.2
Compound (SMILES): O=C(NC1CCCCC1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: MLSDGZDBIVDXEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.44, ALogP 4.35, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccncc1
InChIKey: CKBWTRSIUARPEC-OVCLIPMQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.25, ALogP 1.26, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1ccncc1
InChIKey: UFNBDHGHPMABQB-LZYBPNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: YQMXHHPOKLHLOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha T106M mutant
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.47, ALogP 8.22, HBA 3, HBD 0, PSA 25.24, QED 0.26
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: OAVQAUQHQJNYKR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.45, ALogP 4.14, HBA 6, HBD 3, PSA 101.74, QED 0.42
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: SDCCQLHNQKMWFL-GOSISDBHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human PBMC assessed as inhibition of actin polymerization by flow cytometry
Measurement: Kd = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 449.39, ALogP 3.19, HBA 6, HBD 2, PSA 73.39, QED 0.73
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1
InChIKey: GRLVSXKWMZHINP-PHIMTYICSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.43, ALogP 2.09, HBA 8, HBD 0, PSA 101.11, QED 0.76
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: MFZZZRBZKVFGHR-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.54, ALogP 4.39, HBA 6, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: ALNKZWZEELZRCE-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 457.6, ALogP 5.27, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): Cc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)oc2ccccc12
InChIKey: CNVJYZPKUZXAML-MUUNZHRXSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory activity against MMP14
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 541.63, ALogP 5.96, HBA 5, HBD 2, PSA 105.84, QED 0.23
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCCC1
InChIKey: GZFMMFGWWBYZDS-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.51, ALogP 5.34, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: INMHCULNPFRWOZ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IRIUFVPPSHYZRM-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for rat adenosine A2A receptor of CHO cells using [3H]CGS-21680 
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 560.81, ALogP 1.78, HBA 9, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DESSEGDLRYOPTJ-VRANXALZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 909.01, ALogP -1.62, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: PXZWAKNYGHYHEV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H1 receptor in guinea pig brain
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 346.86, ALogP 3.35, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.64, ALogP 5.8, HBA 6, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc4ccc(O[11CH3])cc34)CC2)c1=O
InChIKey: GKTQBPYMIGXPKG-JVVVGQRLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 423.52, ALogP 1.71, HBA 8, HBD 0, PSA 72.6, QED 0.54
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IVZGEIYAIJCDDR-AEKIIXOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity at mu opioid receptor in longitudinal muscle myenteric plexus from guinea pig ileum
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CCn1c2ccccc2c2cc(NC(P(=O)(O)O)P(=O)(O)O)ccc21
InChIKey: FOIJEVZWWJSXFM-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.27, ALogP 2.87, HBA 4, HBD 5, PSA 132.02, QED 0.43
Compound (SMILES): CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21
InChIKey: OQMLSKSSPKAKJQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D by scintillation proximity assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 314.33, ALogP 1.98, HBA 6, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IVZGEIYAIJCDDR-JPRYDEJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Activity at mu opioid receptor in longitudinal muscle myenteric plexus from guinea pig ileum
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: YSBFLLZNALVODA-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor overexpressed in CHO-K1 cells assessed as cAMP level incubated for 30 mins by luminescence based assay
Measurement: EC50 = 168.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.5, ALogP 6.38, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): CC(C)(O)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: NMQGPYPYJSEVSC-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 519.72, ALogP 5.35, HBA 7, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Positive allosteric modulation of GABAA alpha5 (unknown origin)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 399.41, ALogP 3.07, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): CCCCCCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: PUIPOGMHHGKFAG-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 352.41, ALogP 4.15, HBA 4, HBD 2, PSA 85.22, QED 0.36
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RJXLKDFSBJOHBM-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.69, ALogP 4.96, HBA 7, HBD 2, PSA 81.59, QED 0.4
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): COCCCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: GTOXTYNPQZEAIY-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.69, ALogP 5.23, HBA 7, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]c(-c2ccccc2)n1
InChIKey: FBXNYCPVKALBHC-GDNBJRDFSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55905 nM (pChEMBL 4.252999782562256)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)OCCCCO)ccc2o1
InChIKey: CZOMEDQNPBKSPG-XSMVLQQNSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor VIIa
Measurement: Ki > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 551.64, ALogP 3.64, HBA 8, HBD 3, PSA 151.63, QED 0.13
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) binding assay.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccnc6ccccc56)CC4)c(=O)c23)C1
InChIKey: IXHFUNSVBJAYHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(Cl)ccc1Sc1ccccc1
InChIKey: XQCFHDCUVOOGPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.87, ALogP 5.67, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: CHWVDGYLKPLBES-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.21, ALogP 2.65, HBA 3, HBD 1, PSA 59.67, QED 0.86