lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccncc1)c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
InChIKey: KIEMDNLVXYVTKC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.44, ALogP 4.78, HBA 5, HBD 2, PSA 83.29, QED 0.7
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C(C)(F)F)oc6c5CC4)n3C)cccc2n1
InChIKey: IWYNZVSUMFYFCF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.66, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C4CCCCC4)C(C)(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: IDLOKINWITUJRI-VIBCZQBBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 741.94, ALogP 4.06, HBA 11, HBD 6, PSA 178.79, QED 0.11
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C(F)(F)F)oc6c5CC4)n3C)cccc2n1
InChIKey: GGTFAVLCBBVKHN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.63, ALogP 6.08, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4nc(C(F)(F)F)oc4c3CC2)n1C
InChIKey: ABWRXTVIPWIMTE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.53, ALogP 4.52, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(c5cc(-c6ccncc6)[nH]n5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: AOWZAMGXVRSMQI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.66, ALogP 6.11, HBA 7, HBD 2, PSA 109.5, QED 0.26
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1
InChIKey: NYQCRFFOZATJJX-UVTDQMKNSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.74, ALogP 3.01, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(C(F)(F)F)cc1
InChIKey: LJPPZBAZUPSFBX-UVTDQMKNSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 360.29, ALogP 3.37, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: WXLHNZZHYWXAIN-PDGQHHTCSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 381.39, ALogP 3.99, HBA 3, HBD 2, PSA 82.27, QED 0.41
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])c4c(Br)cccc34)C(=O)[C@H]12
InChIKey: GHDSEDNFPONYAJ-BANKROOTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.27, ALogP 3.96, HBA 5, HBD 0, PSA 89.75, QED 0.4
Compound (SMILES): CCN(CC)CCCNC(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: GHYNTENMZDWMGY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 463.64, ALogP 3.87, HBA 5, HBD 1, PSA 82.86, QED 0.57
Compound (SMILES): O=c1cccc2n1CC13CNCC21C3
InChIKey: BCKYGOTUAXRCJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 188.23, ALogP 0.09, HBA 3, HBD 1, PSA 34.03, QED 0.63
Compound (SMILES): O=c1cccc2n1CC1CNCC21
InChIKey: CXOGMMQKRNROKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 176.22, ALogP 0.16, HBA 3, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): O=C1NC(=O)N(c2ccccc2-c2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: YRNJUYSKJYMDIC-ZHZULCJRSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.43, ALogP 4.5, HBA 3, HBD 2, PSA 82.27, QED 0.39
Compound (SMILES): CC(C)(C)N1C(=O)NC(=O)/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: JTBSTMPPMLOUSX-WQLSENKSSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.34, ALogP 2.43, HBA 3, HBD 2, PSA 82.27, QED 0.63
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cc2ccccc2[nH]1
InChIKey: KRXMZJGTLCMPNC-PTNGSMBKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.33, ALogP 2.83, HBA 3, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIKey: IVMNCXYYMGVUKG-WJDWOHSUSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.36, ALogP 2.84, HBA 4, HBD 1, PSA 71.41, QED 0.57
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: SGGCZVMEOZFAQS-GDNBJRDFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.33, ALogP 2.83, HBA 3, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: NRTWAQJCJBUTAG-XFXZXTDPSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.25, ALogP 1.95, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): c1cncc(OCC2(N3CCCC3)CC2)c1
InChIKey: QPENRCJYPWXVLK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 218.3, ALogP 2.09, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): O=C(/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O)/C=C/c1ccccc1
InChIKey: XABJQLXLWCEAOV-VBEVGYOXSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 346.34, ALogP 2.48, HBA 4, HBD 1, PSA 83.55, QED 0.68
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1
InChIKey: ZSWFJWXHZHNSHE-KAMYIIQDSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 292.29, ALogP 2.35, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCNC1(COc2cccnc2)CC1
InChIKey: MBMWZYIHYBGXLT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 192.26, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CNC1(CCOc2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: AZPVWIZXXORHAU-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 192.26, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCO
InChIKey: MXQJCXBZZGUBSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.85, ALogP 4.09, HBA 5, HBD 3, PSA 91.56, QED 0.43
Compound (SMILES): CNC1(CCCOc2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FFYBNGFIOFCROV-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 206.29, ALogP 1.99, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CNC1(/C=C/c2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: JXZSJGIEQLCVEB-FREMDOHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 174.25, ALogP 1.85, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)N(c2cccc3ccccc23)C1=O
InChIKey: IBLPGSPXWXVJAM-UYRXBGFRSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 395.42, ALogP 4.33, HBA 3, HBD 1, PSA 73.48, QED 0.41
Compound (SMILES): O=C1NC(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1ccccc1
InChIKey: OMBDJGNGMHDKGZ-NSIKDUERSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.18, ALogP 3.66, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): Cn1cc(/C=C2/C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)c2ccccc21
InChIKey: OZSOIZBPXQYWQT-UYRXBGFRSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.42, ALogP 4, HBA 4, HBD 1, PSA 71.41, QED 0.41
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1
InChIKey: NYQCRFFOZATJJX-UVTDQMKNSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.74, ALogP 3.01, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(C(F)(F)F)cc1
InChIKey: LJPPZBAZUPSFBX-UVTDQMKNSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 360.29, ALogP 3.37, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: WXLHNZZHYWXAIN-PDGQHHTCSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 381.39, ALogP 3.99, HBA 3, HBD 2, PSA 82.27, QED 0.41
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)nc2)n1
InChIKey: AZBMSTQSHHAVDB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 3.91, HBA 6, HBD 1, PSA 98.34, QED 0.68
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)n1C
InChIKey: TXIGMVAVHVXLQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 5.34, HBA 4, HBD 1, PSA 75.25, QED 0.58
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: XRKSOXBAHSPUBD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.51, ALogP 5.46, HBA 5, HBD 1, PSA 83.21, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: DIRDEJWHHBAMET-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 513.63, ALogP 7.2, HBA 3, HBD 1, PSA 56.13, QED 0.36
Compound (SMILES): CC(C)CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1
InChIKey: XGEGHRUJBTWJCS-FURWPUMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 579.23, ALogP 5.93, HBA 4, HBD 2, PSA 64.68, QED 0.37
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1
InChIKey: YXGGOPZGTQGTIL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.45, ALogP 4.6, HBA 5, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): COc1ccc(Nc2snc(SCc3ccc(Cl)cc3)c2C(N)=O)cn1
InChIKey: OYVOITSEETVYOR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.92, ALogP 4.33, HBA 7, HBD 2, PSA 90.13, QED 0.57
Compound (SMILES): NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccc(O)nc1
InChIKey: QKNIGHXAMOUFPM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.89, ALogP 4.03, HBA 7, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): COCCOC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=N2
InChIKey: FIWMHCSUCYPICP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 608.65, ALogP 1.55, HBA 12, HBD 4, PSA 207.38, QED 0.24
Compound (SMILES): CN1CCN(CCCN2C(=O)[C@H](c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1
InChIKey: SZOYOLFYNBXVHW-NDEPHWFRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 692.43, ALogP 5.55, HBA 5, HBD 1, PSA 73.12, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCc2ccc(OCCCN3CCCCC3)cc21
InChIKey: ALVOJCHAICRHNH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 414.57, ALogP 4.08, HBA 4, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): O=C(c1cccs1)N1CCCc2ccc(OCCCN3CCCCC3)cc21
InChIKey: BHVDLFSBNZEXBT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 384.55, ALogP 4.6, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(C)NC(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: FUMMGQDTUATFOU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.51, ALogP 3.42, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: ROLRJBPCSPNHSD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 352.5, ALogP 2.26, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CCCn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O
InChIKey: BTTUXHIWBVVISX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.39, ALogP 1.77, HBA 7, HBD 1, PSA 72.17, QED 0.8
Compound (SMILES): CC(C)Cn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O
InChIKey: BCPZRAHPMJLZGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.41, ALogP 2.01, HBA 7, HBD 1, PSA 72.17, QED 0.8
Compound (SMILES): CC(C)CCn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O
InChIKey: SPTSGIADCMNWIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.4, HBA 7, HBD 1, PSA 72.17, QED 0.79
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCC4CC5CCC4C5)no3)cc12
InChIKey: ZEPVJPZDZWBOCS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 378.52, ALogP 4.69, HBA 4, HBD 1, PSA 57.95, QED 0.65
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)cn2)n1
InChIKey: DNEWRWUHAVFNJE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.43, ALogP 4.32, HBA 5, HBD 1, PSA 89.11, QED 0.67
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(C(F)(F)C(C)C)cn2)n1
InChIKey: MPJNTMGLPUJHMF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 401.41, ALogP 4.87, HBA 5, HBD 1, PSA 89.11, QED 0.61
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC#N)c(C#N)c2)s1
InChIKey: QPDCNFHFEQNVAK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.45, ALogP 3.97, HBA 7, HBD 1, PSA 119.89, QED 0.63
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C)c(Cl)c2)n1
InChIKey: UHRJSAKDHQPMAD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.85, ALogP 4.56, HBA 6, HBD 1, PSA 98.34, QED 0.62
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: LRXBKNKHXCYFNS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.51, ALogP 5.46, HBA 5, HBD 1, PSA 83.21, QED 0.56
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nc(C)c(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: NSRYEUXNVMVKLS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 5.77, HBA 5, HBD 1, PSA 83.21, QED 0.52
Compound (SMILES): O=C(CNC1(c2ccc(-c3c(Cl)cccc3Cl)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: FFJIQQUKMRHXIF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 574.96, ALogP 7.91, HBA 3, HBD 2, PSA 44.37, QED 0.3
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)c2ccccc2)CC1
InChIKey: AHEQLHPQBXIPCC-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 583.52, ALogP 3.04, HBA 6, HBD 3, PSA 120.66, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCc2cccnc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)cc1
InChIKey: PTTWOILYAVBIIN-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 613.55, ALogP 3.05, HBA 7, HBD 3, PSA 129.89, QED 0.3
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Cc2ccccc2F)CC1
InChIKey: IIPUJCASDPYREK-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 615.54, ALogP 3.11, HBA 6, HBD 3, PSA 120.66, QED 0.31
Compound (SMILES): COc1ccccc1CC(=O)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: BLYGDDVCJKBLAW-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 627.57, ALogP 2.98, HBA 7, HBD 3, PSA 129.89, QED 0.28
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Cc2ccc(F)cc2)CC1
InChIKey: JRLOAHAQAQANCO-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 615.54, ALogP 3.11, HBA 6, HBD 3, PSA 120.66, QED 0.31
Compound (SMILES): COc1ccc(CC(=O)NCc2cccnc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)cc1
InChIKey: QXRYOEKGEZXLRD-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 627.57, ALogP 2.98, HBA 7, HBD 3, PSA 129.89, QED 0.28
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCc3nc4c(Cl)c(F)ccc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: RAPFUDAFTSNEIN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 563.12, ALogP 8.52, HBA 3, HBD 1, PSA 55.71, QED 0.21
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCc3nc4c(Cl)cc(Cl)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: GAWJZFWFWAJWRF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 579.58, ALogP 9.04, HBA 3, HBD 1, PSA 55.71, QED 0.2
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCc3nc4cc(C(F)(F)F)c(F)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: XVDPLVQVGSHOLM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 596.67, ALogP 8.89, HBA 3, HBD 1, PSA 55.71, QED 0.18
Compound (SMILES): COc1ccccc1OC(=O)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: PISMAVKUPUJDLD-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 629.55, ALogP 3.41, HBA 8, HBD 3, PSA 139.12, QED 0.29
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)OCc2ccccc2)CC1
InChIKey: VZSUQMBNBXZYHX-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 613.55, ALogP 3.54, HBA 7, HBD 3, PSA 129.89, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(C(=O)OCc4ccccc4)CC3)cc2)c1
InChIKey: JFMIBDAAZFALFW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 608.12, ALogP 7.77, HBA 5, HBD 2, PSA 94.04, QED 0.19
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Nc2ccccc2F)CC1
InChIKey: RWRBWLXELOBRDH-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 616.53, ALogP 3.57, HBA 6, HBD 4, PSA 132.69, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: MMLZRENQCJKARS-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 628.56, ALogP 3.44, HBA 7, HBD 4, PSA 141.92, QED 0.26
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)NCc2ccccc2F)CC1
InChIKey: GCMFPQXOGYRIAS-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 630.55, ALogP 3.25, HBA 6, HBD 4, PSA 132.69, QED 0.26
Compound (SMILES): COc1ccccc1CNC(=O)NCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: SEUSWYHDHTZPQC-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 642.59, ALogP 3.12, HBA 7, HBD 4, PSA 141.92, QED 0.24
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: GARZZFWBMOGTDT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 344.44, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CNC(=O)Nc1snc(SC2CCCc3ccccc32)c1C(N)=O
InChIKey: LHKRNWZSFJYSNE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 362.48, ALogP 3.16, HBA 5, HBD 3, PSA 97.11, QED 0.78
Compound (SMILES): NC(=O)Nc1snc(SC2CCCCc3ccccc32)c1C(N)=O
InChIKey: ZATWYMPHUYHZKA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.48, ALogP 3.29, HBA 5, HBD 3, PSA 111.1, QED 0.72
Compound (SMILES): NC(=O)Nc1snc(S[C@@H]2CCCCc3ccccc32)c1C(N)=O
InChIKey: ZATWYMPHUYHZKA-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.48, ALogP 3.29, HBA 5, HBD 3, PSA 111.1, QED 0.72
Compound (SMILES): Nc1cc(Cl)ccc1CN1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: GTYWDSONJKDRTC-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 652.32, ALogP 6.17, HBA 4, HBD 2, PSA 103.94, QED 0.17
Compound (SMILES): CN1CCN(CCCCN2C(=O)[C@H](c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1
InChIKey: MUHZTXDQFRVJAS-LJAQVGFWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 706.46, ALogP 5.94, HBA 5, HBD 1, PSA 73.12, QED 0.18
Compound (SMILES): CCN1CCc2cccc(OCCCN3CCCCC3)c2C1
InChIKey: KDDRLLCATKACPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 302.46, ALogP 3.32, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: IJZJXIWLVDPNNZ-JUKUECOXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 701.89, ALogP 5.09, HBA 8, HBD 4, PSA 163.95, QED 0.08
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)OCc1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ROIMDYCXPKMSMX-JUKUECOXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 701.89, ALogP 5.09, HBA 8, HBD 4, PSA 163.95, QED 0.08
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: PDCGRTGBLXVGJC-JUKUECOXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 701.89, ALogP 5.09, HBA 8, HBD 4, PSA 163.95, QED 0.08
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YGJUYOVHWPLBES-NWWLCHBLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 686.88, ALogP 4.9, HBA 7, HBD 5, PSA 162.06, QED 0.08
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCc4cccc([N+](=O)[O-])c4)ccc3N2)c(O)c2cccnc21
InChIKey: ZHKUVYIFTHUGBB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 641.69, ALogP 3.06, HBA 11, HBD 4, PSA 214.99, QED 0.15
Compound (SMILES): c1cc2c(c(OCCCN3CCCCC3)c1)NCCC2
InChIKey: AJEVXICBHSRVIZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 274.41, ALogP 3.3, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): CCN1CCCc2cccc(OCCCN3CCCCC3)c21
InChIKey: WMMFRAYLJTXUQZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 302.46, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1cc2c(c(OCCCN3CCCCC3)c1)N(CC1CCCCC1)CCC2
InChIKey: WIMJJLGIFLKKTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 370.58, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CC(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: KEJJHXOCVWEEKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 316.45, ALogP 2.85, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: OLMPAYQFDVALIH-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 360.44, ALogP 3.82, HBA 6, HBD 1, PSA 69.68, QED 0.82
Compound (SMILES): COC(C)(C)CCc1noc(-c2cc3c(CCN(C)C)cccc3[nH]2)n1
InChIKey: LDKABOSDJWNKRP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.47, ALogP 3.68, HBA 5, HBD 1, PSA 67.18, QED 0.67
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCCC4CCCCC4)no3)cc12
InChIKey: KDGLQHGPQIQPSJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by GTPgammaS assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 380.54, ALogP 5.23, HBA 4, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)nc2)n1
InChIKey: SWTQAFJPNKNETR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.43, ALogP 4.32, HBA 5, HBD 1, PSA 89.11, QED 0.67
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)c(C#N)c2)s1
InChIKey: QTLFRNMVNSXAKH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 515.44, ALogP 5.94, HBA 6, HBD 1, PSA 96.1, QED 0.39
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C(F)(F)F)c(Cl)c2)n1
InChIKey: RZYDSGOZSVUMSW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Activity at S1P2 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.82, ALogP 5.11, HBA 6, HBD 1, PSA 98.34, QED 0.53
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(CF)CF)c(C#N)c2)s1
InChIKey: DTLZAJHMLXWLGU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 443.48, ALogP 4.76, HBA 6, HBD 1, PSA 96.1, QED 0.51
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCNCC3)cc2)c1
InChIKey: WBKWYXGKFKATLZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 445.51, ALogP 5.54, HBA 3, HBD 2, PSA 64.92, QED 0.52
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)c2ccc(F)cc2)CC1
InChIKey: HVWSBURCPCKLID-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 601.51, ALogP 3.18, HBA 6, HBD 3, PSA 120.66, QED 0.33
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(SC(C)C)cc2)s1
InChIKey: HHBBKIQALJAXAL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 360.5, ALogP 4.31, HBA 5, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(NC(C)C)cc2)s1
InChIKey: KJNSCOGWEATUMZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.45, ALogP 3.63, HBA 5, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(C(C)C)cc2)s1
InChIKey: CRFCLEJUCYEXTF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.44, ALogP 3.93, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CC(C)(C)COC(=O)CC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: DATAZFQRJUJYCR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity using L-dopachrome methyl ester as substrate measured for 20 secs
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 309.34, ALogP 3, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1
InChIKey: AIXMJTYHQHQJLU-SNVBAGLBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 3 mins
Measurement: IC50 = 14410 nM (pChEMBL 4.840000152587891)
Descriptors: MW 235.24, ALogP 1.45, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CN(CCP(=O)(O)O)S(N)(=O)=O)C(=O)OC2
InChIKey: IPPCHCUIZKGFGF-ONNFQVAWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.43, ALogP 0.55, HBA 7, HBD 4, PSA 176.69, QED 0.23
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CN(C)CCP(=O)(O)O)C(=O)OC2
InChIKey: XAEYBURIKPZWDA-VZUCSPMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.38, ALogP 1.98, HBA 6, HBD 3, PSA 116.53, QED 0.35
Compound (SMILES): c1cc2c(c(OCCCN3CCCCC3)c1)CN(CC1CCCCC1)CC2
InChIKey: XJYRZUUBOSIZMU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 370.58, ALogP 4.88, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cccc(OCCCN3CCCCC3)c2C1
InChIKey: KDYSCWPJIYCMAX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.57, ALogP 3.69, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCc2cccc(OCCCN3CCCCC3)c21
InChIKey: KIQUHVDMKQRLKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.57, ALogP 4.08, HBA 4, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): O=C(c1cccs1)N1CCCc2cccc(OCCCN3CCCCC3)c21
InChIKey: JFSRBIHRASHFFM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 384.55, ALogP 4.6, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3ccccc3n(NC3CCC3)c1=O)=N2
InChIKey: ZQNFIPVEPYTGOP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 518.58, ALogP 1.05, HBA 9, HBD 5, PSA 170.99, QED 0.32
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCCN4CCCC4)no3)cc12
InChIKey: QVNDODBXXDYHIN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.5, ALogP 3.35, HBA 5, HBD 1, PSA 61.19, QED 0.66
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCC4CCOCC4)no3)cc12
InChIKey: RQVMAASDQCCIER-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 3.68, HBA 5, HBD 1, PSA 67.18, QED 0.69
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC(=O)O)c(C#N)c2)s1
InChIKey: AYHFVMSKBWKSMQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 423.45, ALogP 3.53, HBA 7, HBD 2, PSA 133.4, QED 0.56
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5ccccc5c4)c3)cc12
InChIKey: MERRRAMHGZHLJY-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 408.51, ALogP 5.04, HBA 4, HBD 2, PSA 76.82, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3C)s2)cc1C#N
InChIKey: NBAMTCDPZWTJTI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.45, ALogP 3.99, HBA 7, HBD 1, PSA 113.17, QED 0.49
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(-c3cccs3)c(C#N)c2)s1
InChIKey: IXUYOKHQKZFALL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 431.54, ALogP 5.8, HBA 6, HBD 1, PSA 86.87, QED 0.42
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3C)ncn2)cc1
InChIKey: ORUKHTZASKBQDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 614.75, ALogP 6.46, HBA 9, HBD 3, PSA 137.75, QED 0.16
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: JMMPSIYIASBLJI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 574.96, ALogP 7.91, HBA 3, HBD 2, PSA 44.37, QED 0.3