lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: GGMOAAYTTMGFAE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 336.48, ALogP 5.63, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WPRPVWTQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WCBMZHEXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ALRYLNXZUBATMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 349.47, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): Cc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PMIFCTYXFYHHCF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 6.37, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C/N=C(\NC#N)NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-PSASIEDQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): c1ccc(COC[C@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-UKRRQHHQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
InChIKey: XNAPXGWQBFMCAZ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at RARgamma (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIKey: SSPWSCFMVXPMNL-RQZCQDPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC#Cc1ccccc1
InChIKey: DEHHYUARFKIUDI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 131.18, ALogP 1, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Substance P from human NK1R after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human I272F-mutant Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)ccc21
InChIKey: TUTOEKVFOVDKCV-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration for retinoic acid receptor RAR gamma transcriptional activation
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.44, ALogP 5.13, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl
InChIKey: PNAWUIKCVQSLFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.87, ALogP 5.62, HBA 3, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)c(O)cc21
InChIKey: BCKLKOYFMACAMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration for retinoic acid receptor RAR gamma transcriptional activation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.43, ALogP 4.97, HBA 3, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: GFLFMVSYYFLPFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory potency against LAR
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 604.61, ALogP 2.51, HBA 10, HBD 5, PSA 207.02, QED 0.11
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
InChIKey: VRHOBXXCNBZJRX-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in CHO-K1 cells
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 451.49, ALogP 5.21, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CCSC(=N)N
InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 104.18, ALogP 0.63, HBA 2, HBD 2, PSA 49.87, QED 0.38
Compound (SMILES): O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-XPWALMASSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: YFWOBBMPMHHNHB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.45, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1
InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): O=C(NNc1nc2ccccc2n2cccc12)c1cnccn1
InChIKey: MJLHALWWIZZOGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 304.31, ALogP 2.03, HBA 6, HBD 2, PSA 84.21, QED 0.57
Compound (SMILES): O=c1c2cccn2c2ccc(Cl)cc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: NORGAKNCZQAZKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 476.79, ALogP 4.05, HBA 5, HBD 2, PSA 63.36, QED 0.44
Compound (SMILES): O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: XRESPDQVPMSLGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): O=c1c2nccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: YOZNRICYONRPFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): Fc1cccc2c1nc(OCC/N=C(\S)Nc1ccc(Br)cn1)c1cccn12
InChIKey: ITEOYMDBIKROSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.33, ALogP 4.56, HBA 5, HBD 2, PSA 63.81, QED 0.2
Compound (SMILES): Cc1cc2nc(OCC/N=C(\S)Nc3ccc(Br)cn3)c3cccn3c2cc1C
InChIKey: KFMGHZLWRUNPSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 470.4, ALogP 5.04, HBA 5, HBD 2, PSA 63.81, QED 0.19
Compound (SMILES): NC(=O)c1cccnc1
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 122.13, ALogP 0.18, HBA 2, HBD 1, PSA 55.98, QED 0.58
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3ccccc3C[C@]2(C)C1
InChIKey: POUJDAQKDOGDRQ-NHCUHLMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [35S]GTP-gamma-S, binding to Opioid receptor kappa 1
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.44, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): S=C(NCCOc1nc2cc(Cl)ccc2n2cccc12)Nc1ccc(Br)cn1
InChIKey: RFZUCSKCTHWLOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 476.79, ALogP 4.66, HBA 5, HBD 2, PSA 63.48, QED 0.32
Compound (SMILES): O=c1c2cccn2c2cccc(F)c2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: CAGLBGYLRFBUID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-NDEPHWFRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition of trypsin
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): C[C@]12Cc3ccccc3C[C@@]1(c1cccc(O)c1)CCN(CCc1ccccc1)C2
InChIKey: ITGNKLZJCRMFGA-VSGBNLITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [35S]GTP-gamma-S, binding Opioid receptor kappa 1
Measurement: Ki = 6.61 nM (pChEMBL 8.180000305175781)
Descriptors: MW 397.56, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): O=c1c2cccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: XULBSRLCPNINGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.34, ALogP 3.4, HBA 5, HBD 2, PSA 63.36, QED 0.47
Compound (SMILES): O=c1n(CCNC(=S)Nc2ccc(Br)cn2)c2ccccc2c2ccnn12
InChIKey: GNOWWFBDFYHLSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): C=CCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: LMDRHVQXMBGSGU-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 199.25, ALogP 0.32, HBA 3, HBD 4, PSA 99.2, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: QZKGUNQLVFEEBA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 5816 nM (pChEMBL 5.239999771118164)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): O=c1c2cccn2c2ccc(F)cc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: RASMUIBDADGVHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: AOMXURITGZJPKB-ZETCQYMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 216.28, ALogP -0.3, HBA 3, HBD 5, PSA 111.23, QED 0.23
Compound (SMILES): O=c1c2cccn2c2c(F)cccc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: ZBBQEKIXWQOPJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CC(=N)Nc1cccc(CN)c1
InChIKey: XPQAJKGBNGGGQF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): CCN(CC)C(=S)[S-].[Na+]
InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CC(=N)NCc1cccc(CN)c1
InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant N-terminal His-tagged human iNOS expressed in Escherichia coli using L-arginine as substrate preincubated for 15 mins followed by NADPH addition and measured after 20 mins by OPA/NAC reagent based HPLC-fluorimetric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): N=C(N)SCCc1cccc(CCSC(=N)N)c1
InChIKey: YEUSLPIIQGZHQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ORVQAEPSSZSIJP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 554.8, ALogP 5.49, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1
InChIKey: XWESKOHENXWEAX-JTQLQIEISA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Compound was tested to inhibit hepatic lipase (HL)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
InChIKey: ONNOFKFOZAJDHT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP 4.5, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2
InChIKey: JCBQCKFFSPGEDY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4321.2 nM (pChEMBL 5.360000133514404)
Descriptors: MW 304.44, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 6088 nM (pChEMBL 5.21999979019165)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): Cc1cc2c(cc1C(=O)c1cccc(C(=O)O)c1)C(C)(C)CCC2(C)C
InChIKey: GLVGHPNCCBMWFS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): Cc1cc2c(cc1C(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XJSNHTMGLPUJFA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.5, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C
InChIKey: KNVNYVWRFXGLRO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.49, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CO1)C(C)(C)CCC2(C)C
InChIKey: DAUWSBRWCVRVRP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 364.49, ALogP 5.32, HBA 2, HBD 1, PSA 49.83, QED 0.75
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C
InChIKey: IQIDRTFMVGFIEL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.51, ALogP 6.12, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): NC[C@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-SVRRBLITSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-ZFWWWQNUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 5.09, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at recombinant His6-tagged THR-alpha (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.41, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-HTRCEHHLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)CCCC2(C)C
InChIKey: CMBRTFQBQGEDHH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccccc1C(=O)O)C(C)(C)CCC2(C)C
InChIKey: TVFDRZUBPCJTOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Oc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: RFZRCCVCGACDPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 338.45, ALogP 5.83, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-XPUUQOCRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-DZGCQCFKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-FPYGCLRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the inhibitory activity against Dopamine D2 receptor in infected Sf9 cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: GGMOAAYTTMGFAE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 336.48, ALogP 5.63, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WPRPVWTQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WCBMZHEXSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ALRYLNXZUBATMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 349.47, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): Cc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PMIFCTYXFYHHCF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 6.37, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): c1ccc(COC[C@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-UKRRQHHQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
InChIKey: XNAPXGWQBFMCAZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIKey: SSPWSCFMVXPMNL-RQZCQDPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC#Cc1ccccc1
InChIKey: DEHHYUARFKIUDI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 131.18, ALogP 1, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe7]NKB from human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human T279M-mutant Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl
InChIKey: PNAWUIKCVQSLFG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.87, ALogP 5.62, HBA 3, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): CCSC(=N)N
InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 104.18, ALogP 0.63, HBA 2, HBD 2, PSA 49.87, QED 0.38
Compound (SMILES): O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-XPWALMASSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: YFWOBBMPMHHNHB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.45, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1
InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): Cc1cc2nc(OCC/N=C(\S)Nc3ccc(Br)cn3)c3cccn3c2cc1C
InChIKey: KFMGHZLWRUNPSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 470.4, ALogP 5.04, HBA 5, HBD 2, PSA 63.81, QED 0.19
Compound (SMILES): NC(=O)c1cccnc1
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 122.13, ALogP 0.18, HBA 2, HBD 1, PSA 55.98, QED 0.58
Compound (SMILES): S=C(NCCOc1nc2cc(Cl)ccc2n2cccc12)Nc1ccc(Br)cn1
InChIKey: RFZUCSKCTHWLOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y188L
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 476.79, ALogP 4.66, HBA 5, HBD 2, PSA 63.48, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-NDEPHWFRSA-N
Target: Tryptase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRR2
Assay: Compound was tested for inhibition of tryptase
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): C=CCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: LMDRHVQXMBGSGU-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 199.25, ALogP 0.32, HBA 3, HBD 4, PSA 99.2, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: QZKGUNQLVFEEBA-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5885 nM (pChEMBL 5.230000019073486)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: AOMXURITGZJPKB-ZETCQYMHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 216.28, ALogP -0.3, HBA 3, HBD 5, PSA 111.23, QED 0.23
Compound (SMILES): CCN(CC)C(=S)[S-].[Na+]
InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M
Target: Carbonic anhydrase 2, isoform A (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VTU8
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CC(=N)NCc1cccc(CN)c1
InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate preincubated for 15 mins followed by NADPH addition and measured after 20 mins by OPA/NAC reagent based HPLC-fluorimetric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): N=C(N)SCCc1cccc(CCSC(=N)N)c1
InChIKey: YEUSLPIIQGZHQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1
InChIKey: XWESKOHENXWEAX-JTQLQIEISA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
InChIKey: ONNOFKFOZAJDHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.46, ALogP 4.5, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2
InChIKey: JCBQCKFFSPGEDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 507.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.44, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-VXKWHMMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-ZFWWWQNUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 5.09, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at recombinant His6-tagged THR-beta (unknown origin) expressed in Escherichia coli BL21(DE3) co-expressing RXR preincubated for 30 mins assessed as biotin-GRIP1 peptide recruitment by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 328.41, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-HTRCEHHLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)CCCC2(C)C
InChIKey: CMBRTFQBQGEDHH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-DZGCQCFKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-FPYGCLRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the inhibitory activity against Dopamine D3 receptor in infected Sf9 cells
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WPRPVWTQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WCBMZHEXSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): c1ccc(COC[C@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-UKRRQHHQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
InChIKey: XNAPXGWQBFMCAZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIKey: SSPWSCFMVXPMNL-RQZCQDPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC#Cc1ccccc1
InChIKey: DEHHYUARFKIUDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 131.18, ALogP 1, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06