lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: BKHJHBMOHZNYEP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 335.33, ALogP 3.75, HBA 3, HBD 2, PSA 49.94, QED 0.67
Compound (SMILES): NCCCCCC(CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YETXSQDQSWLLJR-JJPFLPBXSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MI5
Assay: Inhibitory activity against spermidine synthase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.56, ALogP 0, HBA 11, HBD 5, PSA 171.35, QED 0.31
Compound (SMILES): FC(F)(F)c1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: MMZIPJNBJQJCBM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.77, ALogP 4.4, HBA 3, HBD 2, PSA 49.94, QED 0.63
Compound (SMILES): Cc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: GGIUXVIFNJVWLE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 281.36, ALogP 3.04, HBA 3, HBD 2, PSA 49.94, QED 0.68
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cc(F)ccc32)[nH]1
InChIKey: LIRKGVXMEOVEPG-GHXNOFRVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.26, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1c(Br)cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1C(C)(C)C
InChIKey: NWSAURDZWOHHFM-AUWJEWJLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.73, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C
InChIKey: WBDQHTACMQEIFX-PTNGSMBKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.39, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O
InChIKey: UGWOQEABVJFWIV-WQRHYEAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 321.42, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1
InChIKey: TWUIGSXFXJPBFN-IAGOWNOFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at norepinephrine transporter using [3H]nisoxetine as radioligand from rat brain
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 359.46, ALogP 4.18, HBA 3, HBD 1, PSA 18.51, QED 0.83
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: FWFISWZSIAJQSO-LGMDPLHJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: VIZRKWWMIFWRJH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.49, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CCOC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: FRFBYLIZAQERFO-WQLSENKSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): COC(=O)CCc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: VRMXPMBMTRWBBB-ZROIWOOFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 2.92, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-WUFINQPMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Ability to displace the binding of [3H]-Senktide to Tachykinin receptor 3 in rat cerebral cortex membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccco1
InChIKey: PGZGBDVILWVGSF-DHZHZOJOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 2.77, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(COCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HCCYYUWFQWPMDZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 696.74, ALogP 5.28, HBA 6, HBD 5, PSA 172.84, QED 0.08
Compound (SMILES): CC(C)CC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZGTPJERIIBYCFG-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7 Matrilysin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 632.7, ALogP 5.11, HBA 5, HBD 5, PSA 163.61, QED 0.11
Compound (SMILES): CCc1ccc(/C=C2\C(=O)Nc3ccccc32)s1
InChIKey: MFRZHGSWQHNIEA-LCYFTJDESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.34, ALogP 3.8, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CSc1ccc(/C=C2\C(=O)Nc3cccc(C)c32)s1
InChIKey: WIWNKOJNZFTMRN-FLIBITNWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 4.27, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HPCHCQKXJNQWHO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 465.59, ALogP 5.23, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: RSEXIUPHAVGKPO-GHXNOFRVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: DYEWWEJMOUDCMM-QNGWXLTQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 554.69, ALogP 8.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIKey: WUZIMDSVRIBNNI-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity towards peroxisome proliferator activated receptor delta
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.69, QED 0.43
Compound (SMILES): Fc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XGYOTQXZXBRBNG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 421.54, ALogP 5.31, HBA 3, HBD 0, PSA 9.72, QED 0.49
Compound (SMILES): Cn1cccc1/C=C1\C(=O)Nc2ccccc21
InChIKey: WSUCIBGSTGQSRL-XFXZXTDPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 2.52, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1
InChIKey: UUKMQWDTHJLSMU-WDZFZDKYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.23, ALogP 2.42, HBA 3, HBD 2, PSA 88.03, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Br)cc2)c2ccccc21
InChIKey: NQKLYDSSGXCLDH-UVTDQMKNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.18, ALogP 3.97, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cccc(Cl)c1
InChIKey: WYBFHVSAXDKMJV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 743.25, ALogP 5.63, HBA 6, HBD 6, PSA 183.64, QED 0.03
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cccc(C)c32)[nH]1
InChIKey: ODBURYRLZZGLFM-WQLSENKSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(Br)cc1
InChIKey: INAOSTJXLBNFMV-LCYFTJDESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.16, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: OELGWRAGKMPJIK-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human adipose tissue PPAR gamma expressed in HEK293 cells by PPAR-GAL4 transactivation assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 560.28, ALogP 6.75, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)CNc1cc(Cl)ccc1O
InChIKey: WUXSSALNWBMRKU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 759.24, ALogP 5.33, HBA 7, HBD 7, PSA 203.87, QED 0.02
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: YBKIXZLAGGQYMQ-SSARXRJASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 661.75, ALogP 1.38, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CC(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MERYKHOGOUEPIA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 602.67, ALogP 4.29, HBA 4, HBD 5, PSA 154.38, QED 0.13
Compound (SMILES): NCC(C(N)=O)N(C(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UERCGTJUVRFNRO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 746.71, ALogP 4.66, HBA 10, HBD 4, PSA 251.33, QED 0.06
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)cc1
InChIKey: LQAZEFOQORVDKT-AABGKKOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCCc1ccccc1
InChIKey: BJZUXYGUBISHCC-JWQCQUIFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at norepinephrine transporter using [3H]nisoxetine as radioligand from rat brain
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 477.64, ALogP 6.52, HBA 3, HBD 0, PSA 9.72, QED 0.33
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: YMLWABRCWIGFAK-FGZHOGPDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at Serotonin transporter using [3H]citalopram as radioligand from rat brain
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 532.51, ALogP 7.44, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: SOHLANGNFXOOEF-UVTDQMKNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.29, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCCC2)cc1
InChIKey: YKIYMEVKKILHAK-JXAWBTAJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.39, ALogP 4.17, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCC2)cc1
InChIKey: GPIVAXYAJQADBC-LGMDPLHJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 3.78, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: BYCNZNACMLNDQF-KDJFERLWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in CHO cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 477.56, ALogP 6.09, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-LCYFTJDESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: VBZGAESQTIHMPD-BOPFTXTBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.26, ALogP 3.78, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Fc1ccc(N(CCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QRXKIUOQVSOXIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 449.59, ALogP 5.74, HBA 3, HBD 0, PSA 9.72, QED 0.39
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(N2CCOCC2)cc1
InChIKey: DVKIICSQTRTPIE-BOPFTXTBSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.81, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCN(C=O)CC3)cc1)C(=O)N2
InChIKey: GOJTWENDGDLCOU-AQTBWJFISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3cc(F)ccc32)cc1
InChIKey: LOKIDPYAWKSLHG-DHDCSXOGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.32, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Juvenile hormone esterase (SINGLE PROTEIN), Manduca sexta
UniProt: Q9GPG0
Assay: Inhibition of Manduca sexta juvenile hormone esterase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: SYQIFPOSGNRRCM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 336.48, ALogP 7.38, HBA 1, HBD 0, PSA 17.07, QED 0.27
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N3CCOCC3)cc1)C(=O)N2
InChIKey: KBPBXFBACWNRGQ-LGMDPLHJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.32, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccc(Br)cc43)cc2)CC1
InChIKey: BWIHZZBWTTUUMW-WQRHYEAKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.29, ALogP 3.22, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)CC1
InChIKey: ZNFJBJDODKHWED-AQTBWJFISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 2.46, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): Oc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: MUGIIZXLOBYZRQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 283.33, ALogP 2.44, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)N(N)C(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UFJUEKAJZPTZED-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 780.86, ALogP 5.18, HBA 7, HBD 6, PSA 209.94, QED 0.03
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: TUNFCKFZFPSXAU-VBKFSLOCSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.36, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Juvenile hormone esterase (SINGLE PROTEIN), Manduca sexta
UniProt: Q9GPG0
Assay: Inhibition of Manduca sexta juvenile hormone esterase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1C#Cc1ccccc1
InChIKey: MOUCZLGFFQYULK-KDJFERLWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.56, ALogP 6, HBA 7, HBD 1, PSA 111.26, QED 0.13
Compound (SMILES): CC(C)(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)(C)C)c1O
InChIKey: NUMNJHZZSGKINB-WJDWOHSUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.47, ALogP 5.48, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: YPWYWKIJWOXKKV-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C(C)C
InChIKey: DVRJOUXWYVOMLR-IIZANFQQSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 636.86, ALogP 2.05, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C1SCCCS1
InChIKey: ZKQFFTQZNAYNHR-IIZANFQQSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 713, ALogP 2.59, HBA 9, HBD 5, PSA 157.3, QED 0.15
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: JPTZDOYPNCQOTF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 816.68, ALogP 6.59, HBA 7, HBD 5, PSA 201.82, QED 0.02
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIKey: NFDNOGJHVSTSMJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 730.81, ALogP 5.72, HBA 6, HBD 5, PSA 184.5, QED 0.04
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: STVKLDUINKMZFE-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 593.74, ALogP 4.56, HBA 10, HBD 2, PSA 119.36, QED 0.29
Compound (SMILES): COc1ccc(CSCC(CP(=O)(O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: KKRBZYCHOUTMBU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 742.84, ALogP 6, HBA 7, HBD 5, PSA 172.84, QED 0.07
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: BVNHOVTUHKATJL-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7 Matrilysin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 730.8, ALogP 6.85, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)N(N)C(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWTYDGJEOHWGQD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 822.94, ALogP 6.2, HBA 7, HBD 6, PSA 209.94, QED 0.02
Compound (SMILES): Sc1nc2c(OCCNCc3ccccc3)cccc2[nH]1
InChIKey: IMYFITBNCNWHTL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 299.4, ALogP 3.02, HBA 4, HBD 3, PSA 49.94, QED 0.48
Compound (SMILES): Oc1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: YKNNRQLCQGQFRB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 317.78, ALogP 3.09, HBA 4, HBD 3, PSA 70.17, QED 0.61
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant PHD2
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Sc1nc2c(OCCNCc3ccccc3)cc(Cl)cc2[nH]1
InChIKey: HMFWWORRYDWEDS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 333.84, ALogP 3.67, HBA 4, HBD 3, PSA 49.94, QED 0.48
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCCCC1
InChIKey: FEOKYCHGJRHIDE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1A
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 254.38, ALogP 3.4, HBA 2, HBD 1, PSA 16.96, QED 0.76
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FFYFBFASQTXZRA-HUNVPQJGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 703.89, ALogP 3.12, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC(C)CC
InChIKey: VDTVFWIEFFGHNK-JJWLOOSDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 655.84, ALogP 2.16, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: RIOJMNDNYHZZFM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 787.69, ALogP 6.96, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)N(N)C(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: RFNUTMXSNZMOSL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 718.8, ALogP 5.66, HBA 5, HBD 6, PSA 187.4, QED 0.03
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-BUAFSUBRSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-RKISWGBFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: BDYFZQDNIIZQQW-JSRHHAARSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 711.87, ALogP 2.65, HBA 7, HBD 4, PSA 163.01, QED 0.13
Compound (SMILES): CCCCCCCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QUIDRRLYQSJQMX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 674.78, ALogP 6.42, HBA 5, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XYZHDRSTLPUTBX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7 Matrilysin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 716.78, ALogP 6.46, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CSCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RZDDQWJXBRPPTM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 636.71, ALogP 4.77, HBA 6, HBD 5, PSA 163.61, QED 0.12
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AMUGNOPZMAZKFD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 604.64, ALogP 4.47, HBA 5, HBD 5, PSA 163.61, QED 0.13
Compound (SMILES): CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YGJTUEISKATQSM-USWFWKISSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet 12-lipoxygenase by UV-visible spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)c1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: WYYVIFHQMYJLJN-MZBLVXSRSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Binding affinity against human cathepsin E
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 693.93, ALogP 2.11, HBA 9, HBD 6, PSA 183.32, QED 0.15
Compound (SMILES): COc1ccc(OC)c(C(O)CN)c1
InChIKey: VFRCNXKYZVQYLX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Effective concentration in vitro against rat aorta Alpha-1D adrenergic receptor;* indicates EC50 < 15% at a concentration of 10 uM
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 197.23, ALogP 0.7, HBA 4, HBD 2, PSA 64.71, QED 0.75
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: FRXXZKCFLLWYIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 246.31, ALogP 3.58, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N(C)C)cc1)C(=O)N2
InChIKey: GWWWFPNOJLCQSC-PTNGSMBKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of bPDGFR in human PAC1 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-YNIJNJSISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Effective concentration against Endothelin B receptor from rat cerebellum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIKey: HYBLGZIQQPUWDZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant WT of Cdc25B phosphatase was determined
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 255.23, ALogP 2.03, HBA 4, HBD 3, PSA 90.39, QED 0.68
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCCC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-ZGTCLIOFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant WT of Cell division cycle 25B was determined
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: KRYNNRXFWOEDRQ-JYRVWZFOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: AFDXUTWMFMAQJO-PMERELPUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1
Measurement: IC50 = 3865.03 nM (pChEMBL 5.409999847412109)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16
Compound (SMILES): CCc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: RDCSKHKMKUBCAJ-UKTHLTGXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Cc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: DWJWWZSAYOTJGO-XYOKQWHBSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 3.08, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-PEZBUJJGSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for baculovirus-expressed Retinoic acid receptor RAR beta
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc(C(C)C)c1O
InChIKey: OHYZPHUXMLDXTQ-NVMNQCDNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.87, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc[nH]1
InChIKey: SYFAEBVHHBJQER-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.68, ALogP 3.16, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: IUMPCHAHZBLTKY-FLIBITNWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 2.82, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL by ELISA-based kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O
InChIKey: UGWOQEABVJFWIV-WQRHYEAKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 321.42, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.77