lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1
InChIKey: RGTJDTJZMPHCGP-BGYRXZFFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding potency by displacement of [3H]N-alpha-methyl histamine from histamine H3 receptor of rat cortical membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.58, ALogP 4.77, HBA 5, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1
InChIKey: CTVAVEOYQKVFFY-DUSGSIEYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 762.63, ALogP 3.47, HBA 18, HBD 14, PSA 327.98, QED 0.09
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cnccc3CCO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: BGPOBSBSTJWARV-HVYQDUJKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 5.01, HBA 6, HBD 2, PSA 92.12, QED 0.36
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3ccncc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: HCLFUHWPLXVRIS-HLOJMEPRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.63, ALogP 5.48, HBA 5, HBD 1, PSA 71.89, QED 0.43
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cccnc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: PJTDGAAOPNDSMH-PCFKBGPBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(Oc2ccccc2)c1
InChIKey: SKRSSNZOVQMETG-UVTDQMKNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 55270 nM (pChEMBL 4.260000228881836)
Descriptors: MW 313.4, ALogP 3.97, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: VQAXRPAGHNBDHU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 254.25, ALogP 2.72, HBA 4, HBD 2, PSA 97.84, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(C3CCCCC3)nc2c1
InChIKey: PLKPKIIZGCWKSF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.28, ALogP 3.52, HBA 3, HBD 1, PSA 71.82, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: MPOIUZUPKNLRIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: Ki = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1cnn3ccccc13)C2
InChIKey: OYMSVEYECKLFKC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for binding affinity for Dopamine D2 receptors
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 2.12, HBA 5, HBD 0, PSA 46.84, QED 0.79
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccc(I)cc1)c1cccc(/C(=N\OCCC(=O)O)c2cccnc2)c1
InChIKey: PUECHKOKBSMEOQ-RMLRFSFXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 607.47, ALogP 4.19, HBA 6, HBD 2, PSA 117.95, QED 0.15
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3cn(C)nc3-c3sccc32)cc1
InChIKey: RJPWHQJJVUOTQT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity to rat V2 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.54, ALogP 4.91, HBA 5, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1)c1ccc(F)cc1Cl
InChIKey: YVQPZPDRAWIKJZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro binding affinity to human V2 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.93, ALogP 5.39, HBA 4, HBD 2, PSA 78.09, QED 0.42
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: PJZSRUKFPMOTFE-KTZMUZOWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 576.46, ALogP 4.89, HBA 4, HBD 2, PSA 96.36, QED 0.25
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: POPJWIHAKVJLHO-KTZMUZOWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 468.55, ALogP 4.43, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C
InChIKey: CUYUGMHVGXPLGA-YZIHRLCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1
InChIKey: AYVDKTHMYIIUDD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro binding affinity to human V2 receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 446.51, ALogP 5.04, HBA 4, HBD 2, PSA 78.09, QED 0.46
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: WEOUXETYJHONTM-XLVZBRSZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 607.47, ALogP 4.23, HBA 6, HBD 2, PSA 117.95, QED 0.13
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: HEMGORMJZTVDGN-KTZMUZOWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 495.56, ALogP 4.2, HBA 6, HBD 2, PSA 139.5, QED 0.22
Compound (SMILES): O=C(O)CCCO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: CRSIIGUKJRYLGG-ZZIIXHQDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 593.44, ALogP 3.84, HBA 6, HBD 2, PSA 117.95, QED 0.14
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
InChIKey: UQUFRFSCUYVXBM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from human
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 655.8, ALogP 3.26, HBA 7, HBD 5, PSA 162.51, QED 0.11
Compound (SMILES): O=C(O)CO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: DQRRRJQMMFHFRI-XTCLZLMSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 565.39, ALogP 3.06, HBA 6, HBD 2, PSA 117.95, QED 0.22
Compound (SMILES): Cc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: WPBWMPUZDXLQIX-NILCVCNASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.66, ALogP 5.79, HBA 5, HBD 1, PSA 71.89, QED 0.4
Compound (SMILES): COc1ccccc1C/N=C(\N)c1ccc(OC(F)(F)F)cc1
InChIKey: BOWYULWXOYQNDI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 324.3, ALogP 3.5, HBA 3, HBD 1, PSA 56.84, QED 0.68
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2)c1
InChIKey: BXVLOKOSLGIICL-ZMOGYAJESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.56, ALogP 4.29, HBA 4, HBD 2, PSA 96.36, QED 0.42
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: HZGNFWNTVQBRHK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from dog
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 621.74, ALogP 1.76, HBA 8, HBD 4, PSA 162.95, QED 0.2
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccc(I)cc1)c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIKey: JILQVWNDRFJPRF-KIBLKLHPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 604.51, ALogP 5.63, HBA 4, HBD 2, PSA 96.36, QED 0.22
Compound (SMILES): O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3
InChIKey: MDCLDPYRUQCBTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 receptor functional activity was measured through reversal of quinpirole inhibited, forskolin stimulated cAMP production from whole cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.93, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): O=C(O)CCO/N=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: ZHBPUNZHLIFKIH-SLEBQGDGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 579.42, ALogP 3.45, HBA 6, HBD 2, PSA 117.95, QED 0.16
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cccnc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: YKPJTNNQDJFQBF-HLOJMEPRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.63, ALogP 5.48, HBA 5, HBD 1, PSA 71.89, QED 0.43
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIKey: QNSOXESEHPFNCD-YCPBAFNGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.48, ALogP 5.28, HBA 4, HBD 2, PSA 96.36, QED 0.22
Compound (SMILES): O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
InChIKey: CZTQZXZIADLWOZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): CCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: USUKSIWJMDJSSI-ORSPOGDCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.69, ALogP 6.04, HBA 5, HBD 1, PSA 71.89, QED 0.35
Compound (SMILES): CC(C)(NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: RKAKHLWCVBGMID-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 428.58, ALogP 4.14, HBA 5, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-PXNSSMCTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)(C)c1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: GQISCPGEZUUCRE-STHJYCLQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 534.74, ALogP 6.78, HBA 5, HBD 1, PSA 71.89, QED 0.32
Compound (SMILES): CCCCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: AGAXMMPHPXHEAW-YFSTVHLBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 534.74, ALogP 6.82, HBA 5, HBD 1, PSA 71.89, QED 0.27
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cncc(CO)c3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: LDWKPIFSGPLNJT-PCFKBGPBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: NBCJMCYBNVOOFP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity to rat V2 receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 518.02, ALogP 7.27, HBA 3, HBD 1, PSA 54.34, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: ZDIROZZUYKRUKS-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.58, ALogP 3.36, HBA 6, HBD 3, PSA 90.87, QED 0.36
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1
InChIKey: PBTHEXRSPYUHQA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vitro for its binding affinity to rat V2 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.52, ALogP 4.9, HBA 4, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-XLIONFOSSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
InChIKey: IPMYMEWFZKHGAX-ZKSIBHASSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 564.5, ALogP 2.21, HBA 12, HBD 9, PSA 217.6, QED 0.16
Compound (SMILES): Cn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)c3ccc(Cl)cc3Cl)cc1)CC2
InChIKey: XXRAFEGBKSUIRZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity to rat V2 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 497.41, ALogP 5.91, HBA 5, HBD 1, PSA 67.23, QED 0.38
Compound (SMILES): Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1
InChIKey: RSYUFYQTACJFML-UKRRQHHQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 274.27, ALogP 1.84, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): N=C(NCc1cc(Cl)cc(Cl)c1)c1ccc(OC(F)(F)F)cc1
InChIKey: HCUDNPNQOOAXTQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2A subtype was determined using FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.17, ALogP 5.01, HBA 2, HBD 2, PSA 45.11, QED 0.59
Compound (SMILES): O=C(O)CC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2)c1
InChIKey: CARSCMJPENPADT-FSJBWODESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.53, ALogP 3.9, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): Cc1cc(C)cc(C/N=C(\N)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: FIEANALIZMBYPO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Inhibition of the response to NMDA glutamate/glycine receptor NR2A subtype was determined using FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.33, ALogP 4.11, HBA 2, HBD 1, PSA 47.61, QED 0.68
Compound (SMILES): COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1O
InChIKey: XGTBMCGGGJLOPS-IFMALSPDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12
InChIKey: JNHZXGXHSIXVBS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from dog
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 619.76, ALogP 2.92, HBA 7, HBD 4, PSA 153.72, QED 0.2
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-NLELQJKNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 880000 nM (pChEMBL 3.059999942779541)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): N#Cc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: ZBWYYTCTRHNNTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.54, ALogP 3.37, HBA 6, HBD 1, PSA 76.77, QED 0.49
Compound (SMILES): S=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1Cc1ccccc1
InChIKey: PMVKMDBUCBQGHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.58, ALogP 3.83, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N(C)C)Cc1cccc2ccccc12
InChIKey: RZMOWKJDMKEJNI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from dog
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 579.7, ALogP 1.99, HBA 7, HBD 4, PSA 153.72, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCC2Cc3ccccc3C2=O)CC1
InChIKey: DBDYIVMHUJEXJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 350.46, ALogP 3.26, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Fc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: FPAXHQTWHNEGRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 418.52, ALogP 3.64, HBA 5, HBD 1, PSA 52.98, QED 0.5
Compound (SMILES): Clc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: WXSZHNICTMDLAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 434.98, ALogP 4.15, HBA 5, HBD 1, PSA 52.98, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: QIBWPYMXHPTSNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 457.58, ALogP 3.46, HBA 6, HBD 2, PSA 82.08, QED 0.42
Compound (SMILES): C[C@@H](C(=O)O)c1cc(CN)ccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23
InChIKey: ICLHOKJNSAGBSD-RISCZKNCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of [3H]- glycine in rat cortical membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.93, ALogP 4.22, HBA 4, HBD 5, PSA 145.51, QED 0.35
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3cc(F)ccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: FFJCVBWFDDSTLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 426.51, ALogP 3.99, HBA 4, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CCCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: BBQILAZFNVDEMU-PBIJAFQOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.71, ALogP 6.43, HBA 5, HBD 1, PSA 71.89, QED 0.31
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cnccc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: WXWUURITEUPWMN-PCFKBGPBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citreated whole blood
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)NC(C)C
InChIKey: IBPJGZMJBIETIK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration was measured against plasma renin from dog
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 648.81, ALogP 2.11, HBA 7, HBD 5, PSA 165.75, QED 0.17
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: DJPVNHLABTYAMF-LSHDLFTRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.56, ALogP 4.2, HBA 6, HBD 2, PSA 139.5, QED 0.22
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: IAOUVQRCRUKJNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 361.92, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): O=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1Cc1ccccc1
InChIKey: MFHUVBVZMQDBAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 414.51, ALogP 3.03, HBA 5, HBD 1, PSA 70.05, QED 0.5
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: JFHKOMDCQBVNHI-GZIVZEMBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 519.45, ALogP 5.6, HBA 4, HBD 2, PSA 96.36, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCCNS(=O)(=O)c2ccccc2)c1
InChIKey: WHSSOYNNHOWWJE-MFKUBSTISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of collagen-induced thromboxane A2 production in human whole blood
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.59, ALogP 4.68, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): CN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: QKIVRALZQSUWHH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 258.27, ALogP -0.16, HBA 4, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): CN(C)CCSc1cccc(C2(O)CCCCC2)n1
InChIKey: NJQKIZFGISMHHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 by the displacement of [3H]spiperone radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 280.44, ALogP 2.89, HBA 4, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): CC(C)C1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: RXPAPCCJXCSKEB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: AEMREVUQYDCWAW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CN(C)CCSc1cccc(C2CCCCC2)n1
InChIKey: QPILPLUOWCUQIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 by the displacement of [3H]spiperone radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 264.44, ALogP 3.78, HBA 3, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: BNHYAXPSLKKWBD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 4432 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: SKJYINOHXUZOKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: FDDMHKFXNLKISO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1
InChIKey: GSCAICSUTUHIKD-JZGSEIKYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 542.64, ALogP 4.04, HBA 6, HBD 2, PSA 119.91, QED 0.37
Compound (SMILES): CN(C)CCSc1nc(C(C)(C)C)cs1
InChIKey: OSPHUVJGYFZGRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 by the displacement of [3H]spiperone radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 244.43, ALogP 3.09, HBA 4, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2Cl)cc1
InChIKey: KLLKYTJZILMXAD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.97, ALogP 5.1, HBA 5, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
InChIKey: JRNLGRIRDACEEA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 412.88, ALogP 4.25, HBA 7, HBD 2, PSA 113.35, QED 0.44
Compound (SMILES): CN(C)CCSc1cccc(Br)n1
InChIKey: ONJJIEKDZQAGJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 by the displacement of [3H]spiperone radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 261.19, ALogP 2.5, HBA 3, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): CN(C)CCSc1cccc(-c2ccccc2)n1
InChIKey: KYRANNSMDBEVPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 by the displacement of [3H]spiperone radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 258.39, ALogP 3.4, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
InChIKey: MWYHLEQJTQJHSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit Lipoxygenase in vitro was determined
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.38, ALogP 2.46, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCO)n1
InChIKey: URNIAKXYUQJBFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 278.74, ALogP 1.89, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: XUIBIPYYOOBIOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: VNBZOAOCXAFRJW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 286.33, ALogP 1.8, HBA 6, HBD 2, PSA 104.12, QED 0.64
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCO)n1
InChIKey: YZNAOFOUJPSQCR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.3, ALogP 1.23, HBA 5, HBD 3, PSA 98.05, QED 0.75
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JQLXDOJOBIARNA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: POJCBBWXTMJTRM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)cc1
InChIKey: VOTCSLPLSNWCIJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.53, ALogP 4.45, HBA 5, HBD 1, PSA 72.31, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1cccnc1
InChIKey: VZRKGDOTBQOIIT-LQJZCPKCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 609.79, ALogP 5.97, HBA 6, HBD 2, PSA 97.39, QED 0.14
Compound (SMILES): CN(C)CCSC(C)(C)C
InChIKey: GGNMUZPXZVTCHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 by the displacement of [3H]spiperone radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 161.31, ALogP 2.08, HBA 2, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2C)c(C(F)(F)F)c1
InChIKey: RFSCITKGZPCVNC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 525.55, ALogP 5.44, HBA 6, HBD 1, PSA 83.39, QED 0.34
Compound (SMILES): CN(C)CCSc1nc(-c2ccccc2)cs1
InChIKey: OFZLYUMNCUQVJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 by the displacement of [3H]spiperone radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 264.42, ALogP 3.46, HBA 4, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(Cl)c1
InChIKey: UYKAAMQABIZOIG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 461.97, ALogP 5.1, HBA 5, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2C)cc1
InChIKey: MTMUKLFHGCASKC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 441.56, ALogP 4.76, HBA 5, HBD 1, PSA 72.31, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: KTKLTHUYPCAZCE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.97, ALogP 4.77, HBA 6, HBD 1, PSA 83.39, QED 0.4
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(C(F)(F)F)c1
InChIKey: CUPDTZVKFIMRRN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.53, ALogP 5.47, HBA 5, HBD 1, PSA 72.31, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIKey: ZHSRABCDAAITJX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.31, ALogP 3.43, HBA 7, HBD 0, PSA 112.29, QED 0.29
Compound (SMILES): C=CCc1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: KJLVJCFCBOJYEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 291.31, ALogP 3.93, HBA 4, HBD 0, PSA 68.92, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccco3)cc3cccnc23)c1
InChIKey: PFKDOFDHKJKNBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 317.3, ALogP 4.47, HBA 5, HBD 0, PSA 82.06, QED 0.41
Compound (SMILES): O=S(=O)(Oc1cc2cccnc2c(-c2cccc(Cl)c2)n1)C(F)(F)F
InChIKey: UPDYILNMMTZICX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 388.75, ALogP 4.18, HBA 5, HBD 0, PSA 69.15, QED 0.5
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: NOQNVSWPAYLUMZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 477.97, ALogP 4.77, HBA 6, HBD 1, PSA 83.39, QED 0.4
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12
InChIKey: GICSJGBGXBQUQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Effective concentration determined by measuring inhibition of forskolin-stimulated c-AMP formation at 5-hydroxytryptamine 1B receptor stably transfected in CHO cell lines
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 692.95, ALogP 4.78, HBA 6, HBD 2, PSA 112.82, QED 0.15
Compound (SMILES): O=c1oc(-c2ccccc2Br)nc2ccccc12
InChIKey: RYRROGBSEYPKTN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.13, ALogP 3.62, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(F)c1
InChIKey: MISCAJYFZRNJLO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.52, ALogP 4.26, HBA 6, HBD 1, PSA 83.39, QED 0.43
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2C)c(C(F)(F)F)c1
InChIKey: KDQKORHECAGQMU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 509.55, ALogP 5.78, HBA 5, HBD 1, PSA 72.31, QED 0.26
Compound (SMILES): CCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1
InChIKey: KNQLUUYDCOXNAX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 357.85, ALogP 3.28, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: FWBIMLMZISAUKA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: YRAOVTHKXFGTRW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.65
Compound (SMILES): NC1=NC(c2cccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JGKAPLMXNSTCCA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 553.28, ALogP 6.3, HBA 7, HBD 2, PSA 98.46, QED 0.25
Compound (SMILES): CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: INPCCFXNOLNBBO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.75
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: WUACSCWYLJHDBV-HNNHSTSXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Evaluated for the binding affinity to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 486.61, ALogP 4.26, HBA 5, HBD 1, PSA 75.71, QED 0.45