lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Ic1cccc(-c2c[nH]nn2)c1
InChIKey: RFRYMKOJJBASCP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 271.06, ALogP 2.08, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C(O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(F)(F)F
InChIKey: YKIRCSCMMMEEDI-QAASZIRWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Effective concentration required to inhibit 5-lipoxygenase by 50%
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.44, ALogP 4.7, HBA 3, HBD 3, PSA 77.76, QED 0.23
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CC5)cc4)n3)cc2)C1
InChIKey: TXPQNUNBAQRPEW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 375.43, ALogP 3.8, HBA 5, HBD 1, PSA 79.46, QED 0.71
Compound (SMILES): Brc1cccc(-c2c[nH]nn2)c1
InChIKey: BKJXSQXZIOTRTP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Brc1ccc(-c2c[nH]nn2)cc1Br
InChIKey: QWOZQCRUQWZVGU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 302.96, ALogP 3, HBA 2, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): c1ccc(-c2c[nH]nn2)nc1
InChIKey: PRQUBDQDCAULSW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 146.15, ALogP 0.87, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Clc1ccc(-c2c[nH]nn2)cc1
InChIKey: CGWXLIIVSXHAOP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: ZQHLJZUCUJZZRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.5, ALogP 4.61, HBA 5, HBD 1, PSA 79.46, QED 0.62
Compound (SMILES): O=C(NCCSSc1ccc(F)cc1)/C(Cc1cccc(Br)c1)=N/O
InChIKey: UXGRUSNDMCXQMD-LTGZKZEYSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.36, ALogP 4.52, HBA 5, HBD 2, PSA 61.69, QED 0.21
Compound (SMILES): c1cncc(-c2cnn[nH]2)c1
InChIKey: VYXFEFOIYPNBFK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 146.15, ALogP 0.87, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): c1cc(-c2cnn[nH]2)ccn1
InChIKey: KEFBRERBEDJOQZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 146.15, ALogP 0.87, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Cc1cccc(-c2c[nH]nn2)n1
InChIKey: XNNSLZNPJNKJKZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1ccc(-c2c[nH]nn2)nc1
InChIKey: VGDKGGLEMCUKRK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1ccnc(-c2c[nH]nn2)c1
InChIKey: LDEOQWIISALMBW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1cccc(-c2c[nH]nn2)c1
InChIKey: XQHCBHNLRWLGQS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): c1ccc2oc(-c3c[nH]nn3)cc2c1
InChIKey: DCERZYFATQLVJN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 185.19, ALogP 2.22, HBA 3, HBD 1, PSA 54.71, QED 0.63
Compound (SMILES): Cc1cccnc1-c1c[nH]nn1
InChIKey: IYTHSSNIJXFAQN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: SHQNRSGKLNMHOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.47, ALogP 4.12, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CCC5)cc4)n3)cc2)C1
InChIKey: DMOOKXPSMLPOGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 389.46, ALogP 4.19, HBA 5, HBD 1, PSA 79.46, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)o2)cc1
InChIKey: CCKXTEGCXIXMQR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.47, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccc(CN4CC(C(=O)O)C4)cc3)n2)cc1
InChIKey: OXYHNSKNRIYKDI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 391.47, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): CCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: KVWDBAIEXNLWNP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 377.44, ALogP 3.87, HBA 5, HBD 1, PSA 79.46, QED 0.67
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
InChIKey: DJTOLSNIKJIDFF-LOVVWNRFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 276.46, ALogP 4.78, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CCCC5)cc4)n3)cc2)C1
InChIKey: YBEAJMHMAMGKBN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 403.48, ALogP 4.58, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): Cc1cc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2nc1N(C)CCN(C)C
InChIKey: WUGRGIDZNOOKOK-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.51, ALogP 5.09, HBA 5, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): CCc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: KNUAZEUBQILIGP-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.54, ALogP 5.35, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): CN[C@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat brain cortical membrane after 3 hrs
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1
InChIKey: GRCVUNIBNYGVJQ-DHZHZOJOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 400.53, ALogP 4.26, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(Cl)ccc4OC)ccc3n2)CC1
InChIKey: MDIBEHYTUQHTRX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.96, ALogP 4.6, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(N(C)C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZJDFOGITUVKHHR-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.54, ALogP 5.12, HBA 5, HBD 0, PSA 48.91, QED 0.41
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(N(Cc3ccc(F)c(F)c3)C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: UBJZWMCHUBXPJC-RIYZIHGNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 598.62, ALogP 6.96, HBA 5, HBD 0, PSA 48.91, QED 0.15
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: JTQQWRBRIOITIO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 446.33, ALogP 4.7, HBA 5, HBD 1, PSA 63.69, QED 0.62
Compound (SMILES): CC12CCC3C(CC=C4C[C@@H](O)CCC43C)C1CCC2=O
InChIKey: FMGSKLZLMKYGDP-IHFGAHDLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C1CC(c2ccccc2)Oc2ccc(O)cc21
InChIKey: XYHWPQUEOOBIOW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)/C=C/c3cccc(Cl)c3)cc12
InChIKey: GQWRCNJAHPBIRB-RMKNXTFCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 420.94, ALogP 4.6, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VTVKXJXECUDEMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 461.44, ALogP 4.3, HBA 6, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIKey: QIPIWIXFCSCVEI-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 439.46, ALogP 4.82, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1
InChIKey: ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 242.27, ALogP 2.82, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(F)c1
InChIKey: LLWIYODDNOMUIA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 1, PSA 76.37, QED 0.77
Compound (SMILES): Cc1cc(N2CCNCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: GALAIUNXQRYFIW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.35, ALogP 4.28, HBA 5, HBD 2, PSA 66.49, QED 0.61
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: HKLGBZGYRPIFOH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.46, ALogP 2.36, HBA 6, HBD 1, PSA 110.51, QED 0.67
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: DVNOJAJYFIOGBD-SEKNRTTHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.52, ALogP 5.28, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Cc1cc(N2CC3CC2CN3)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: QJVKSHKJQIYIKU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 472.47, ALogP 4.01, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: FPQFYIAXQDXNOR-QDKLYSGJSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.39, ALogP 3.37, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): CN[C@@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat brain cortical membrane after 3 hrs
Measurement: Ki = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCCCCCCCc1ccc(O)cc1
InChIKey: NTDQQZYCCIDJRK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 206.33, ALogP 4.3, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ROIFDGZSVAMLHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 528.58, ALogP 5.52, HBA 6, HBD 1, PSA 66.93, QED 0.44
Compound (SMILES): CCCCCCCCCCCCc1ccc(O)cc1
InChIKey: KJWMCPYEODZESQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 262.44, ALogP 5.86, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CCC(C)(C)c1ccc(O)cc1
InChIKey: NRZWYNLTFLDQQX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 164.25, ALogP 3.08, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)cc1
InChIKey: VERXMSNVBNWROJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 430.6, ALogP 5.28, HBA 4, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): Cc1cc(N2CCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FXDDFPUEYPXKQX-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.47, ALogP 4.5, HBA 5, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Cc1cc(N2CCCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RFQAEWCPAAHVMT-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 470.5, ALogP 4.89, HBA 5, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: ICTXHFFSOAJUMG-SLHNCBLASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.43, ALogP 3.64, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): C/C=C/c1ccc(O)c(OC)c1
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 164.2, ALogP 2.43, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CCCCCCCCCc1ccc(OCCOCCO)cc1
InChIKey: BLXVTZPGEOGTGG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 308.46, ALogP 4.37, HBA 3, HBD 1, PSA 38.69, QED 0.52
Compound (SMILES): CCCOC(=O)c1ccc(O)cc1
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): Oc1ccc(OCc2ccccc2)cc1
InChIKey: VYQNWZOUAUKGHI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 200.24, ALogP 2.97, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(-c5cccs5)nc5ccccc45)ccc3n2)CC1
InChIKey: MPLFGSSKQRHUCS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 507.66, ALogP 6.21, HBA 6, HBD 1, PSA 61.36, QED 0.31
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl
InChIKey: BIWJNBZANLAXMG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.78, ALogP 5.68, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: WWYNJERNGUHSAO-XUDSTZEESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PR-alpha expressed in U2OS cells by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIKey: QIPIWIXFCSCVEI-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 439.46, ALogP 4.82, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): COc1cc(C(=C(Cl)Cl)c2ccc(O)cc2)ccc1O
InChIKey: GSNFDYOCDGTMQB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.16, ALogP 4.3, HBA 3, HBD 2, PSA 49.69, QED 0.89
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: IAKOZHOLGAGEJT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.65, ALogP 5.21, HBA 2, HBD 0, PSA 18.46, QED 0.71
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC)cc4)ccc3n2)CC1
InChIKey: BYSCWUNLAIWJED-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.55, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2)C1
InChIKey: GEMQKZAVXUVYBN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 411.46, ALogP 4.59, HBA 5, HBD 1, PSA 79.46, QED 0.5
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl
InChIKey: QBYJBZPUGVGKQQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 364.91, ALogP 5.27, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C
InChIKey: QFFCYTLOTYIJMR-XMGTWHOFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 326.48, ALogP 5.18, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: FRQMUZJSZHZSGN-HBNHAYAOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 344.5, ALogP 4.08, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: IUGDILGOLSSKNE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 317.6, ALogP 4.6, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): COc1ccc(C(=C(Cl)Cl)c2ccc(OC)cc2)cc1
InChIKey: YCRYSVKEWAWTGI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 309.19, ALogP 4.9, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1
InChIKey: CVUGPAFCQJIYDT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 354.49, ALogP 6.5, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: KUSDXXPMRBUTNN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.37, ALogP 2.95, HBA 4, HBD 1, PSA 76.37, QED 0.79
Compound (SMILES): C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O
InChIKey: MEHHPFQKXOUFFV-FOIPXRHGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 270.37, ALogP 3.33, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cl/C=C(\c1ccc(Cl)cc1)c1ccccc1Cl
InChIKey: OQMWNKDFIAFJEO-UKTHLTGXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 283.59, ALogP 5.62, HBA 0, HBD 0, PSA 0, QED 0.67
Compound (SMILES): ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl
InChIKey: ZDYJWDIWLRZXDB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 318.03, ALogP 6.19, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(C)C)cc4)ccc3n2)CC1
InChIKey: JPGYMRIVRVLJAK-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 458.61, ALogP 5.12, HBA 5, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OCCC(C)C)cc3)cc12
InChIKey: DBBVJMZTGAFIDR-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 472.63, ALogP 5.37, HBA 5, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIKey: CBMYJHIOYJEBSB-UNPXRYTGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.46, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: QUKZBUCPOSYYFO-KYQPOWKGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 276.46, ALogP 4.78, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UCNVFOCBFJOQAL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.03, ALogP 6.19, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HTVITOHKHWFJKO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 242.32, ALogP 3.81, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)NCc4ccc(OC)cc4)ccc3n2)CC1
InChIKey: NRJOWWZUDXWTQE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 433.56, ALogP 4.02, HBA 5, HBD 2, PSA 69.73, QED 0.61
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O
InChIKey: MUMGGOZAMZWBJJ-KZYORJDKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: QBDSZLJBMIMQRS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 390000 nM (pChEMBL 3.4100000858306885)
Descriptors: MW 212.29, ALogP 3.72, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1ccc(O)cc1O
InChIKey: ZXDDPOHVAMWLBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 214.22, ALogP 2.33, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RXNYJUSEXLAVNQ-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 substrate binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 214.22, ALogP 2.33, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)cc12
InChIKey: UNLNJMQYSJYUPP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 449.53, ALogP 3.79, HBA 5, HBD 2, PSA 77.57, QED 0.6
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(F)c(Cl)c4)ccc3n2)CC1
InChIKey: ZFCUCBMTSLQRHQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 498, ALogP 4.84, HBA 5, HBD 2, PSA 77.57, QED 0.49
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1
InChIKey: XYFAADCQOGUWOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 1 expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.41, ALogP 4.41, HBA 5, HBD 1, PSA 79.46, QED 0.6
Compound (SMILES): CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIKey: LXMSZDCAJNLERA-ZHYRCANASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human mineralocorticoid receptor
Measurement: Ki = 2.323 nM (pChEMBL 8.630000114440918)
Descriptors: MW 416.58, ALogP 4.85, HBA 5, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIKey: FRCCEHPWNOQAEU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.32, ALogP 5.24, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: NKJCLKBBZCIYSJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.36, ALogP 5.86, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)cc1
InChIKey: GZXQNWJYYPQVSJ-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 403.48, ALogP 4.04, HBA 5, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NVKAWKQGWWIWPM-MISPCMORSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Oc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: XLAIWHIOIFKLEO-OWOJBTEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 3.27, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CCC(c1ccc(O)cc1)C(CC)c1ccc(OC)cc1
InChIKey: ITRDPYNINWIWLM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.4, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): O=C(O)COc1cc(Cl)c(Cl)cc1Cl
InChIKey: SMYMJHWAQXWPDB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 255.48, ALogP 3.11, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIKey: WYHCKMLXSRWVQF-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 484.52, ALogP 5.24, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CCN1CCN(c2ccc3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIKey: VJZDFHCEKLRILF-LFYBBSHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 470.5, ALogP 4.93, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: BTTWKVFKBPAFDK-LOVVWNRFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc(/C=C/c2ccccc2)cc1
InChIKey: QVLMUEOXQBUPAH-VOTSOKGWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: AXQRBYFLZSHNKM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 1, PSA 76.37, QED 0.77
Compound (SMILES): Clc1ccc(-c2ccccc2Cl)cc1
InChIKey: UFNIBRDIUNVOMX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 223.1, ALogP 4.66, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: UNZRWCRCVPJLCE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 361.39, ALogP 3.26, HBA 4, HBD 1, PSA 76.37, QED 0.77
Compound (SMILES): CN(C)CCN(C)c1ccc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2n1
InChIKey: ZEWDAMHLQDFCAZ-AWNIVKPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 458.48, ALogP 4.78, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4(OC(=O)c5ccccc5)CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
InChIKey: OSYWTSQHPJGAAD-WIRGAWDHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 410.55, ALogP 4.94, HBA 4, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): c1ccc([C@H]2COC[C@H]2c2ccccc2)cc1
InChIKey: BQRJKBFGRQFFMF-IYBDPMFKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 224.3, ALogP 3.58, HBA 1, HBD 0, PSA 9.23, QED 0.76
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N(C)CCN(C)C)ccc3c2)cc1
InChIKey: GEGLJDPEPGLWCZ-NTEUORMPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.52, ALogP 4.19, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CCN1CCN(c2nc3ccc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)cc3cc2C)CC1
InChIKey: NFOYAHBROWDAQX-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.52, ALogP 5.24, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC[N+](C)(C)C)cc2)[C@H]1O
InChIKey: GDKVCUQJZKAGJU-LOYHVIPDSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 545.81, ALogP 5.48, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](C)(C)C)cc2)[C@H]1O
InChIKey: GPXCMNARDQFFEM-KKLWWLSJSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 633.92, ALogP 5.52, HBA 7, HBD 1, PSA 85.3, QED 0.17
Compound (SMILES): CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC)CC)cc2)[C@H]1O
InChIKey: URBHNOUIEQXVTG-KKLWWLSJSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibition of ASBT mediated uptake of [14C]taurocholate (5 uM) in baby hamster cells expressing human IBAT
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 600.91, ALogP 7.29, HBA 6, HBD 1, PSA 70.08, QED 0.19