lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C3CCCC3)C2=O)CC1
InChIKey: DJFTUKCLDFIJPC-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.59, ALogP 2.03, HBA 6, HBD 1, PSA 82.19, QED 0.45
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4nc(N5CCCCC5)ccc4n3)CC2)cc1Cl
InChIKey: ACHQQXOLWIKHRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 445.4, ALogP 4.35, HBA 6, HBD 0, PSA 39.91, QED 0.6
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: AOXVYFLXNZEUPI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.86, ALogP 5.17, HBA 5, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(CCO)CCC1=O
InChIKey: YRNYXWIJRRKPKH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 2.45, HBA 3, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC1=C2c3ccc(O)cc3CC2(c2ccccc2)CCC1=O
InChIKey: NGCUXXWHNKFKSZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 290.36, ALogP 4.02, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCC(=O)Nc3ccc(F)c(F)c3)C3CCNCC3)cc2)c1
InChIKey: GIUBHWVMASIGPO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.54, ALogP 6.01, HBA 3, HBD 2, PSA 64.92, QED 0.46
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1
InChIKey: BIARYCFROFVWEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 310.38, ALogP 2.8, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1Cl
InChIKey: CVPLGARGNFQLNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 361.28, ALogP 3.96, HBA 4, HBD 0, PSA 23.78, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3ccccc3n2)CC1
InChIKey: QGLGNPCWSBQHAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine receptor D2(long) in CHO cell membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.41, ALogP 2.67, HBA 5, HBD 0, PSA 33.01, QED 0.74
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: ZGERSFAPNYTHQM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.39, HBA 4, HBD 1, PSA 76.22, QED 0.65
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: XFZAVJIHTVSJPW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.41, ALogP 5.54, HBA 5, HBD 1, PSA 85.45, QED 0.53
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C
InChIKey: HTFJTFNEBQAXGE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 4.82, HBA 5, HBD 1, PSA 85.45, QED 0.63
Compound (SMILES): CC(C)(Cc1ccco1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: LPAYCLFCCMEDPJ-IHOKFDBFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 520.63, ALogP 6.08, HBA 5, HBD 3, PSA 106.17, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)[C@H]1CCC[C@@H](CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCCC3)c2)C1
InChIKey: JEOIMYUIHSWTEE-NDKRRWIDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Activity at rabbit duodenum motilin receptor by tissue contractility assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 613.82, ALogP 7.58, HBA 4, HBD 0, PSA 53.09, QED 0.22
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2ccccc2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1
InChIKey: WZCRTOKSBDFVAS-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 675.07, ALogP 7.9, HBA 4, HBD 0, PSA 53.09, QED 0.19
Compound (SMILES): O=C1Cc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)CC(=O)N5)c3)Cc3c[nH]c4ccccc34)ccc2N1
InChIKey: IGJKYKPPYXGSSS-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 529.6, ALogP 5.32, HBA 5, HBD 4, PSA 108.14, QED 0.22
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1
InChIKey: NSWRCNIUQFRZFO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human D4.2 receptor assessed as [3H]thymidine incorporation in CHO 10001 cells by mitogenesis assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2cnc(OC(C)C)c(Cl)c2)s1
InChIKey: HQLLYIQEWOHZTJ-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 417.92, ALogP 5.03, HBA 6, HBD 1, PSA 85.2, QED 0.58
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)cc1C(F)(F)F
InChIKey: BBJJPZVEFXGVBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.39, ALogP 5.15, HBA 5, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)cc1C(F)(F)F
InChIKey: MUKUBBMIKFMHNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.36, ALogP 4.76, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1
InChIKey: IMQBTGWOTKESLU-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Activity at rabbit duodenum motilin receptor by tissue contractility assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 709.52, ALogP 8.56, HBA 4, HBD 0, PSA 53.09, QED 0.19
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCCC2)c1
InChIKey: YWSRNMSVJIDYNV-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Activity at rabbit duodenum motilin receptor by tissue contractility assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 723.54, ALogP 8.95, HBA 4, HBD 0, PSA 53.09, QED 0.19
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(-c3ccccc3)c2)n1
InChIKey: WRRMPYACQDSPSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 288.35, ALogP 4.31, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCC12CCC(=O)C(c3ccccc3)=C1c1ccc(O)cc1C2
InChIKey: JTOVSRDMFFEVOJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.44, ALogP 5.4, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: DFTOOBKXSNAAPW-ADTLFGHVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.47, ALogP 1.61, HBA 4, HBD 4, PSA 82.62, QED 0.58
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4nc(Cl)ccc4n3)CC2)cc1
InChIKey: KLWCGZRXATXKMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 345.81, ALogP 2.84, HBA 5, HBD 0, PSA 36.67, QED 0.73
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: VQPXDLUPXBLILC-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 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 390.48, ALogP 5.78, HBA 4, HBD 1, PSA 76.22, QED 0.58
Compound (SMILES): Cc1cc(CCCC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: ZSPIRWTWXYOJOE-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 404.51, ALogP 6.17, HBA 4, HBD 1, PSA 76.22, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(-c4ccccc4)c3n2)CC1
InChIKey: LNEZIIGVFFLLQU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 412.54, ALogP 4.64, HBA 5, HBD 0, PSA 33.01, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: LYRXVDROYYSQFE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 564.63, ALogP 6.85, HBA 4, HBD 2, PSA 68.16, QED 0.31
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1
InChIKey: GMDXFYPWVIKBFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 401.41, ALogP 3.3, HBA 8, HBD 0, PSA 83.02, QED 0.45
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1
InChIKey: BDLIUAXYTCOMLC-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Activity at rabbit duodenum motilin receptor by tissue contractility assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 720.07, ALogP 7.81, HBA 6, HBD 0, PSA 96.23, QED 0.11
Compound (SMILES): CCCCC12CCC(=O)C(C#N)=C1c1ccc(O)cc1C2
InChIKey: ZBWHGLHMTURFIN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 281.36, ALogP 3.76, HBA 3, HBD 1, PSA 61.09, QED 0.92
Compound (SMILES): CCCCC12CCC(=O)C(C(F)(F)F)=C1c1ccc(O)cc1C2
InChIKey: ZMSBWTFEDUQTFL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 324.34, ALogP 4.8, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CCCCC12CCC(=O)C(Cl)=C1c1ccc(O)cc1C2
InChIKey: KOLDTBGGITVAKN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 290.79, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: JLRMKUWMFIWDPO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 578.59, ALogP 3.73, HBA 6, HBD 3, PSA 138.09, QED 0.31
Compound (SMILES): CC(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: QXRBGZPRHSVDQP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.55, ALogP 5.8, HBA 3, HBD 1, PSA 73.2, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: QOFNRTNRFZKIPO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 523.61, ALogP 5.22, HBA 4, HBD 1, PSA 90.27, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: FXPSNKCZSFCFHN-QNIGDANOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.44, ALogP 1.22, HBA 4, HBD 4, PSA 82.62, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: GZIVCJGQZJKYPM-QXNCEATASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.47, ALogP 1.61, HBA 4, HBD 4, PSA 82.62, QED 0.58
Compound (SMILES): Clc1ccc2nc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cn2n1
InChIKey: YJBGSZUYOGPUMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.71, ALogP 4.01, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1cc(F)cc(F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIKey: KULCUMUGLWUBMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 528.65, ALogP 6.31, HBA 4, HBD 1, PSA 59.37, QED 0.39
Compound (SMILES): COc1ccccc1CCNCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: NOPGXMCLYVZPNC-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 613.59, ALogP 3.45, HBA 7, HBD 3, PSA 112.82, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: LQJDHAFALWAPFW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.08, ALogP 6.48, HBA 4, HBD 2, PSA 68.16, QED 0.37
Compound (SMILES): Cc1csc(NC(=O)c2ccccc2)n1
InChIKey: NEPIZAVYXKHUCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 65040 nM (pChEMBL 4.190000057220459)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(I)c2)n1
InChIKey: YFGDUEHHLUXXKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 338.15, ALogP 3.25, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCCCC12CCC(=O)C(I)=C1c1ccc(O)cc1C2
InChIKey: ZYWZOCDNBFHAAB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 382.24, ALogP 4.63, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C1CCC2(c3ccccc3)Cc3cc(O)ccc3C2=C1Br
InChIKey: UGDLUQNHBYZYAF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 355.23, ALogP 4.36, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C1CCC2(c3ccccc3)Cc3cc(O)ccc3C2=C1c1ccco1
InChIKey: JXQAALOVLGEHOV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 342.39, ALogP 4.75, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: DKWJUJXHOLOFIS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.58, ALogP 6.41, HBA 4, HBD 1, PSA 82.43, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
InChIKey: SCZZUILIZZEKFJ-YTZNMQJJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.63, ALogP 2.28, HBA 6, HBD 1, PSA 82.19, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(C)=O)C2=O)CC1
InChIKey: UOTUILWLEHXIMY-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.47, ALogP 0.47, HBA 6, HBD 1, PSA 82.19, QED 0.68
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: UTDMZFXOTRMGDB-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 318.42, ALogP 5.76, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4cc(F)cc(F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: ZLWGIZOKJOVYDM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.62, ALogP 5.97, HBA 4, HBD 2, PSA 68.16, QED 0.41
Compound (SMILES): CC(C)(Cc1ccc[nH]1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: GXGSIDYYBHMTRW-IHOKFDBFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 519.65, ALogP 5.81, HBA 4, HBD 4, PSA 108.82, QED 0.2
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(C#N)c2)n1
InChIKey: HRIDAJBBAATPGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 237.26, ALogP 2.51, HBA 3, HBD 1, PSA 65.78, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(Br)c2)n1
InChIKey: BOCBDQIZNZCOPX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.15, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Cl)n1)c1cccc(Cl)c1
InChIKey: FCJWDXAXERKUEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCN(CC)C(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: KCWTVVCWJVMQLT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 544.65, ALogP 6.72, HBA 3, HBD 1, PSA 76.44, QED 0.34
Compound (SMILES): CC(C)C[C@@H](C#N)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: CZLFDTRTYWDKOE-HOCLYGCPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.46, ALogP 2.18, HBA 4, HBD 2, PSA 99.06, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C2CCCCC2)CC1
InChIKey: HOPXAELUCJTOFM-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.64, ALogP 2.81, HBA 6, HBD 1, PSA 82.19, QED 0.43
Compound (SMILES): CC[C@H](C)Oc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)cc1C#N
InChIKey: SSWBUZXDOZQJGX-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 4.78, HBA 6, HBD 1, PSA 109.24, QED 0.57
Compound (SMILES): O=C1C=C2c3ccc(O)cc3CC2CC1
InChIKey: TVWXDDLDMKKZJT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.24, ALogP 2.31, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CC12CCC(=O)C=C1c1ccc(O)cc1C2
InChIKey: ULUAXMXCRVOEKK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 4245 nM (pChEMBL 5.369999885559082)
Descriptors: MW 214.26, ALogP 2.7, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCC12CCC(=O)C=C1c1ccc(O)cc1C2
InChIKey: NNOSFPNZQSGPEI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.09, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: VJUULGBCMPKDCG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.16, ALogP 3.42, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: HERJSFUZJZWWSX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 307.19, ALogP 3.81, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(CCC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: ANFVQBDHMFHTNG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 580.7, ALogP 5.84, HBA 4, HBD 1, PSA 93.51, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: ZCNMYWFYOSEHOL-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 362.43, ALogP 5.46, HBA 4, HBD 1, PSA 76.22, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1
InChIKey: OAXYCEUSIUEZRW-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 470.66, ALogP 3.28, HBA 5, HBD 1, PSA 65.12, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
InChIKey: VDXRQLKUIDYFID-LYUBNGADSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.65, ALogP 2.67, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C(F)(F)F)c(C#N)c2)n1
InChIKey: OAASHPFCLSUXGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.4, ALogP 4.93, HBA 6, HBD 1, PSA 109.24, QED 0.55
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIKey: SCXSQUUTGCWHFU-WJOKGBTCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of P450 2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 632.8, ALogP 4.85, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): CCCC12CCC(=O)C=C1c1ccc(O)cc1C2
InChIKey: RPPGVDYXUYGNDX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.32, ALogP 3.48, HBA 2, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCCCC12CCC(=O)C=C1c1ccc(O)cc1C2
InChIKey: KRTJIJLMNMEDGS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 256.34, ALogP 3.87, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)C1CCCC(CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCCC3)c2)C1
InChIKey: JEOIMYUIHSWTEE-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Activity at rabbit duodenum motilin receptor by tissue contractility assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 613.82, ALogP 7.58, HBA 4, HBD 0, PSA 53.09, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)[C@@H]1CCC[C@H](CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCCC3)c2)C1
InChIKey: JEOIMYUIHSWTEE-BZKUTMRRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Activity at rabbit duodenum motilin receptor by tissue contractility assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 613.82, ALogP 7.58, HBA 4, HBD 0, PSA 53.09, QED 0.22
Compound (SMILES): CCCC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: HQYHRFRBTGQEHX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.21, ALogP 4.2, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCCCC12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: FTEBGBCQCYMDPH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 335.24, ALogP 4.59, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CCCCC12CCC(=O)C(CC)=C1c1ccc(O)cc1C2
InChIKey: PTVKBLDWCYGFJC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.4, ALogP 4.65, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCC(=O)Nc3ccc(F)c(F)c3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: MEPGHLHRKRNELB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 549.67, ALogP 7.92, HBA 3, HBD 1, PSA 56.13, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=S)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: PPCPVLQVSOIYPO-GIIGEWEBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.5, ALogP 1.92, HBA 4, HBD 4, PSA 82.62, QED 0.58
Compound (SMILES): Cc1cccc(NC(=S)N[C@@H](CC(C)C)C(=O)N[C@H]2CCOC2O)c1
InChIKey: MUQKOSNMCFJBGS-GIIGEWEBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.5, ALogP 1.92, HBA 4, HBD 4, PSA 82.62, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4cc(F)cc(F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: FJLGKUVQHVCSRB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.63, ALogP 7.2, HBA 3, HBD 1, PSA 56.13, QED 0.36
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)c(C#N)c2)n1
InChIKey: HTJYQFNFGMOXCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.37, ALogP 5.47, HBA 6, HBD 1, PSA 109.24, QED 0.43
Compound (SMILES): CCCCC12CCC(=O)C(CCC)=C1c1ccc(O)cc1C2
InChIKey: UZDRXGWOSNDZDM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 298.43, ALogP 5.04, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCCCC1=C2c3ccc(O)cc3CC2(CCCC)CCC1=O
InChIKey: OPGFNEMXUAVHOH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.45, ALogP 5.43, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCCCC12CCC(=O)C(c3ccco3)=C1c1ccc(O)cc1C2
InChIKey: ZUMQFABIHNHCCM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 322.4, ALogP 4.99, HBA 3, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): Cc1ccc(NC(=S)N[C@@H](CC(C)C)C(=O)N[C@H]2CCOC2O)cc1
InChIKey: KUPWSILNHRPTBL-GIIGEWEBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.5, ALogP 1.92, HBA 4, HBD 4, PSA 82.62, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: DKFCPXITENXQLV-RNYRYNLVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.73, ALogP 3.92, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(-n4cccn4)c3n2)CC1
InChIKey: CAVSFHXWRJHLEI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.5, ALogP 3.16, HBA 7, HBD 0, PSA 50.83, QED 0.51
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OCC(F)(F)F)c(C#N)c2)n1
InChIKey: OSCNJELCHLTPPM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.37, ALogP 4.54, HBA 6, HBD 1, PSA 109.24, QED 0.58
Compound (SMILES): CCCCC12CCC(=O)C(c3cccs3)=C1c1ccc(O)cc1C2
InChIKey: LPDMMXAJXUHKPL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.47, ALogP 5.46, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): C[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccc(F)cc2)n1)c1ccccc1
InChIKey: VSUIKLZOAFJXHC-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 461.93, ALogP 6.81, HBA 4, HBD 2, PSA 70.15, QED 0.33
Compound (SMILES): N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCNCC3)cc2)c1
InChIKey: VYAXNDGTGFRSTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.98, ALogP 5.72, HBA 4, HBD 3, PSA 76.53, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1
InChIKey: QWILWYRTJFBACP-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 470.61, ALogP 2.42, HBA 6, HBD 1, PSA 82.19, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: SVHPMIZTMLNADU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 547.53, ALogP 6.99, HBA 4, HBD 2, PSA 68.16, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3c(-n4cccn4)cccc3n2)CC1
InChIKey: BZHJMSJFFNOURP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 388.48, ALogP 2.85, HBA 7, HBD 0, PSA 50.83, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(Cl)c2)n1
InChIKey: HNLLGNJHYQMYEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@H]1CCOC1O
InChIKey: QHZOMDFYCYONFD-QNIGDANOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 360.41, ALogP 0.35, HBA 5, HBD 3, PSA 104.73, QED 0.68
Compound (SMILES): N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: OKZJGDJSXQYNID-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 542.1, ALogP 7.38, HBA 4, HBD 2, PSA 67.74, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=S)Nc1ccc(F)cc1)C(=O)N[C@H]1CCOC1O
InChIKey: CLGUIQLWQLYCGX-ADTLFGHVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.46, ALogP 1.75, HBA 4, HBD 4, PSA 82.62, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
InChIKey: VDXRQLKUIDYFID-JVLTXYAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.65, ALogP 2.67, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=S)Nc1ccc(C#N)cc1)C(=O)N[C@H]1CCOC1O
InChIKey: NAUQJDTWGGSDSW-GIIGEWEBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.48, ALogP 1.48, HBA 5, HBD 4, PSA 106.41, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: FKTRDONUASUZHX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 546.54, ALogP 8.23, HBA 3, HBD 1, PSA 56.13, QED 0.32
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4cc(Br)ccc4n3)CC2)cc1Cl
InChIKey: RGMLMPPJETZGOG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 440.17, ALogP 4.73, HBA 4, HBD 0, PSA 23.78, QED 0.59
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: CMJMDFJQANEZRN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 581.08, ALogP 7.36, HBA 4, HBD 2, PSA 68.16, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WNZHRRNVSJJMRG-BXXNOCLASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]leuprorelin binding to rat anterior pituitary LHRH receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1125.26
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1OC
InChIKey: BRNNWQGRVMEXRL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.56, ALogP 4.99, HBA 8, HBD 1, PSA 86.48, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Cl)c2)n1
InChIKey: MXGUAAMFCPDOEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 252.73, ALogP 3.36, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: BLNDUDURVVLSLJ-SFHVURJKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 270.37, ALogP 4.26, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CNC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: YEVRFOQFAUPFAJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]leuprorelin binding to rat anterior pituitary LHRH receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 628.75, ALogP 7.28, HBA 6, HBD 2, PSA 83.44, QED 0.16
Compound (SMILES): CCCCNC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: LQVAVRLYUJNATG-OALUTQOASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.6, ALogP 2.14, HBA 5, HBD 3, PSA 121.44, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(CC4CC4)CC3)cc2)c1
InChIKey: IFIJZCFVDUUXOH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 528.08, ALogP 6.85, HBA 4, HBD 2, PSA 67.74, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIKey: QJZONTFPLHEGKF-KAQSQBPVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 522.69, ALogP 3.06, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): COc1ccc(NC(=S)N[C@@H](CC(C)C)C(=O)N[C@H]2CCOC2O)cc1
InChIKey: YAUDZYNSQJEHOB-GIIGEWEBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.5, ALogP 1.62, HBA 5, HBD 4, PSA 91.85, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3nc(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)cn3n2)CC1
InChIKey: VSESOHHTOBROFA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.41, ALogP 3.11, HBA 7, HBD 0, PSA 43.15, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(C#N)c3n2)CC1
InChIKey: VXHLHYPOHKQMNB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.45, ALogP 2.85, HBA 6, HBD 0, PSA 56.8, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: XIWVUFWFJPGJBC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.09, ALogP 7.71, HBA 3, HBD 1, PSA 56.13, QED 0.34
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(Br)c2)n1
InChIKey: DXNNAWYNODHJCC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.31, ALogP 5.28, HBA 5, HBD 1, PSA 85.45, QED 0.53
Compound (SMILES): COc1cccc(C(=O)Nc2nc(C)cs2)c1
InChIKey: PAGPVSQZNPBQLP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.31, ALogP 2.71, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C)n2)c1
InChIKey: RGDXTZSZZQXINX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 242.28, ALogP 2.65, HBA 3, HBD 1, PSA 51.22, QED 0.9