lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: IFWLWDBQOZCTFZ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Induction of PPARdelta-mediated PDK4 mRNA upregulation in human myoblast after 24 hrs
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.39, ALogP 5.33, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: ISUQWNITGXDZNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 305.36, ALogP 1.66, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: ALCSZUCTAIXDEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.46, ALogP 3.25, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: DXQKMYKLTXOZRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 370.23, ALogP 2.74, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIKey: CJIPQHVFRDXPJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 417.23, ALogP 2.58, HBA 3, HBD 3, PSA 101.29, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: ZMDKHQWLSPTWTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 427.33, ALogP 4.02, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WXDHZIGHLOGJRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 321.36, ALogP 1.99, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QDFITLNSSXUDGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 333.37, ALogP 2.18, HBA 4, HBD 3, PSA 118.36, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LQPSERXJEQNKFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 333.41, ALogP 3.1, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KCFQSKKKOAPUSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.44, ALogP 3.32, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BTFPBKCBDXRECY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 363.44, ALogP 3.16, HBA 4, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NOPWNPLEMMFOAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.55, ALogP 4.88, HBA 3, HBD 3, PSA 101.29, QED 0.49
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JRBZWDBVXZBLDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 316.34, ALogP 1.85, HBA 4, HBD 3, PSA 125.08, QED 0.8
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HOUIRAFTHIMUSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 316.34, ALogP 1.85, HBA 4, HBD 3, PSA 125.08, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: CRQQPSLXCGIHPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.43, ALogP 3.77, HBA 4, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: LRMYTINNXLFYRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 367.43, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: KIFIQTLIAHXLTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 335.39, ALogP 2.3, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: JLVXVGKKCQUJOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.44, ALogP 3.55, HBA 3, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: SPEYBQKWONGMOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 319.39, ALogP 2.59, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: NRHYNEFJUMPQKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 331.4, ALogP 2.47, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): CC1(C)C(=O)Nc2ccccc21
InChIKey: KEZHRKOVLKUYCQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 > 300000 nM (pChEMBL 3.5230000019073486)
Descriptors: MW 161.2, ALogP 1.92, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Nc1nccc2cc(CNCCc3ccccc3)ccc12
InChIKey: ACQAMOITEMIUTC-UHFFFAOYSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP1-mediated human THP cell migration
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 277.37, ALogP 3.15, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): Nc1nccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: YHTZIHUTLKKYNH-LBPRGKRZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by IMAP assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 243.31, ALogP 1.95, HBA 4, HBD 2, PSA 60.17, QED 0.85
Compound (SMILES): c1ccc(COC[C@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-HIFRSBDPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CN1CCC(/C(=N/O)c2cc3ccccc3[nH]2)CC1
InChIKey: MQAUVLYNYCPXHD-ICFOKQHNSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Binding affinity to mouse histamine H4 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 257.34, ALogP 2.69, HBA 3, HBD 2, PSA 51.62, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(/C(=N\O)C3CCN(C)CC3)cc2c1
InChIKey: VOIJIMTXMUBFDD-VLGSPTGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in human SK-N-MC cells co-expressing SRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 271.36, ALogP 3, HBA 3, HBD 2, PSA 51.62, QED 0.5
Compound (SMILES): CN1CCN(/C(=N\O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: YSEFYTJOKARSSH-VKAVYKQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in human SK-N-MC cells co-expressing SRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.77, ALogP 2.2, HBA 3, HBD 2, PSA 54.86, QED 0.37
Compound (SMILES): CN1CCC(/C(=N/O)c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: ZKDRIYJOVIMHFC-AQTBWJFISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in human SK-N-MC cells co-expressing SRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 292.77, ALogP 2.74, HBA 4, HBD 2, PSA 64.51, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)C[C@H](O)CO)cc1
InChIKey: FAJZOFHZLDUFEM-VIFPVBQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by fluorimetric assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 334.35, ALogP -1.46, HBA 7, HBD 4, PSA 136.4, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@H](O)CO)[C@H](CO)C(=O)NO)cc1
InChIKey: VDUBALDTEGAJSW-JOYOIKCWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by fluorimetric assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 364.38, ALogP -2.09, HBA 8, HBD 5, PSA 156.63, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)NO)cc1
InChIKey: PCRITYAGTCCZEK-SECBINFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by fluorimetric assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 290.3, ALogP -1.16, HBA 6, HBD 4, PSA 124.96, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@@H](C)O)cc1
InChIKey: YNIHTMMJQXUNPE-GMSGAONNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by fluorimetric assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 304.32, ALogP -0.77, HBA 6, HBD 4, PSA 124.96, QED 0.4
Compound (SMILES): O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO
InChIKey: KHCZZISCPQRODX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by fluorimetric assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 292.29, ALogP -0.69, HBA 5, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): O=C(CN(C[C@H](O)CO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: OEHVKBKRRIUTOR-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by fluorimetric assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.42, ALogP 0.2, HBA 6, HBD 4, PSA 127.17, QED 0.38
Compound (SMILES): CCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ZBUKLPRLOKVWJG-JBDRJPRFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using moltose as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HLWCJDUVRWNSEA-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BGWMCYCHLWPGRV-CYBMUJFWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 451.91, ALogP 3.09, HBA 5, HBD 1, PSA 92.5, QED 0.6
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccc(F)cc4)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YYSOPQXCDUWSPV-LJQANCHMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.55, ALogP 4.24, HBA 5, HBD 1, PSA 92.5, QED 0.42
Compound (SMILES): C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIKey: YCLHCCNXVIOFPI-RHSMWYFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 71000 nM (pChEMBL 4.14900016784668)
Descriptors: MW 409.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: MKBQEFGSEWRCKX-QGZVFWFLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 423.49, ALogP 3.55, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: WEVBYBXURYFREE-QGZVFWFLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 421.47, ALogP 3.31, HBA 4, HBD 1, PSA 75.43, QED 0.69
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1(C)C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: UILSBGCHDOPRQV-QOBPCVTDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 449.53, ALogP 3.94, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: XJXZIBHKBKXCGX-GOSISDBHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 435.5, ALogP 3.7, HBA 4, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: BLYMEBNUHVMONG-LJQANCHMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of radioligand from prostanoid TP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 449.53, ALogP 4.09, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccc4ccccc4c2)CCC3=O)CC1
InChIKey: YLSBAGZHIBFNRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in cells
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CN1CCN(c2cccc3c2C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZMHJAWORUSIEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MLWMWKMYRSHCPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: JYJNPJVGVPZHKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in cells
Measurement: IC50 = 2007 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CCC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PXEURUZEVKVPGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 4.15, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): Cc1cc(N2CCN(C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)C(C)CC2=O
InChIKey: NFWRARMIHODAKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 4.07, HBA 5, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: VVUQQLRXQSHPIF-XBXARRHUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 1 to 40 aggregation in human SH-SY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: AWVFHDAVDXQSNU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 596.13, ALogP 3.96, HBA 10, HBD 2, PSA 104.32, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIKey: IDVWFRRQOFXIBN-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.46, ALogP 7.72, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: XZCPNRFCLBNHOY-BAOGCXAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): Cc1ccc2nc(CCc3nc(-c4ccccc4)cn3C)n3nc(C)cc3c2c1
InChIKey: PXIUKGSKVQLIBW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.69, HBA 5, HBD 0, PSA 48.01, QED 0.45
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1
InChIKey: VVYNKZKNFFKZDW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 3.75, HBA 6, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: VFGFRIGGCSGPDL-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 504.55, ALogP 5.04, HBA 4, HBD 2, PSA 92.86, QED 0.55
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIKey: XKUMUYGOIJXCQV-XZZVZQAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 522.54, ALogP 5.18, HBA 4, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: FBUPZUHESVQHAC-OPXMRZJTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505.54, ALogP 4.43, HBA 5, HBD 2, PSA 105.75, QED 0.58
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3cscn3)CC2)cc1)C(F)(F)F
InChIKey: RJQCXBMQQJZVIC-TZYHBYERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1 assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.57, ALogP 4.49, HBA 6, HBD 2, PSA 105.75, QED 0.57
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WIDBTZLJSHUYHO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: SMJAMOAYGIVKRI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant human N-terminal GST-tagged ERBB4 cytoplasmic domain (708 to 993 residues) expressed in baculovirus expression system
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): Nc1cccc(/C=C/c2ccccc2)c1
InChIKey: STNDIHAVRCIBCC-MDZDMXLPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4216.97 nM (pChEMBL 5.380000114440918)
Descriptors: MW 195.26, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: FOPKIAOCZASBMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.NCCC(=O)Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: GIKJUHPCTLLYFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.46, ALogP 2.84, HBA 5, HBD 3, PSA 117.94, QED 0.48
Compound (SMILES): Cl.O=C(Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: OGBKOVKIKJBWGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 434.52, ALogP 3.49, HBA 5, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): Cl.O=S(=O)(c1cccc(Cl)c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: ZZMKDSUXUVQHOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 390.9, ALogP 3.21, HBA 5, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2n[nH]c3ccc(NC4CCNCC4)cc23)cc1.Cl
InChIKey: NFXNBSVLZRHYSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor
Measurement: Ki = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 398.53, ALogP 3.68, HBA 5, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): Cl.O=S(=O)(c1ccc2ccccc2c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: CBOBTUDJCUNBQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-ZFWWWQNUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-UKRRQHHQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-HIFRSBDPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-DZGCQCFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-LRDDRELGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-MLGOLLRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-WBMJQRKESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): NCC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: SNDGNPRZZZPUAX-WBMJQRKESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 320.26, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): NCC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: SNDGNPRZZZPUAX-BLLLJJGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 320.26, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CN[C@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-IRXDYDNUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-SJORKVTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-IAGOWNOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-DLBZAZTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: ISUQWNITGXDZNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 305.36, ALogP 1.66, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: ALCSZUCTAIXDEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 381.46, ALogP 3.25, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: DXQKMYKLTXOZRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.23, ALogP 2.74, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIKey: CJIPQHVFRDXPJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 417.23, ALogP 2.58, HBA 3, HBD 3, PSA 101.29, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: ZMDKHQWLSPTWTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.33, ALogP 4.02, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WXDHZIGHLOGJRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 321.36, ALogP 1.99, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QDFITLNSSXUDGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 333.37, ALogP 2.18, HBA 4, HBD 3, PSA 118.36, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LQPSERXJEQNKFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 333.41, ALogP 3.1, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KCFQSKKKOAPUSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.44, ALogP 3.32, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BTFPBKCBDXRECY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 363.44, ALogP 3.16, HBA 4, HBD 3, PSA 110.52, QED 0.66
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NOPWNPLEMMFOAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 403.55, ALogP 4.88, HBA 3, HBD 3, PSA 101.29, QED 0.49
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JRBZWDBVXZBLDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 316.34, ALogP 1.85, HBA 4, HBD 3, PSA 125.08, QED 0.8
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HOUIRAFTHIMUSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 316.34, ALogP 1.85, HBA 4, HBD 3, PSA 125.08, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: CRQQPSLXCGIHPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.43, ALogP 3.77, HBA 4, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: LRMYTINNXLFYRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 367.43, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: KIFIQTLIAHXLTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 335.39, ALogP 2.3, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: JLVXVGKKCQUJOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 379.44, ALogP 3.55, HBA 3, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: SPEYBQKWONGMOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 319.39, ALogP 2.59, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: NRHYNEFJUMPQKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 331.4, ALogP 2.47, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): Nc1nccc2cc(CNCCc3ccccc3)ccc12
InChIKey: ACQAMOITEMIUTC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 277.37, ALogP 3.15, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): Nc1nccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: YHTZIHUTLKKYNH-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding affinity to ROCK1
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 243.31, ALogP 1.95, HBA 4, HBD 2, PSA 60.17, QED 0.85
Compound (SMILES): c1ccc(COC[C@H]2CC[C@@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-HIFRSBDPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CN1CCC(/C(=N/O)c2cc3ccccc3[nH]2)CC1
InChIKey: MQAUVLYNYCPXHD-ICFOKQHNSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Binding affinity to rat histamine H4 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 257.34, ALogP 2.69, HBA 3, HBD 2, PSA 51.62, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(/C(=N\O)C3CCN(C)CC3)cc2c1
InChIKey: VOIJIMTXMUBFDD-VLGSPTGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Binding affinity to mouse histamine H4 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 271.36, ALogP 3, HBA 3, HBD 2, PSA 51.62, QED 0.5
Compound (SMILES): CN1CCN(/C(=N\O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: YSEFYTJOKARSSH-VKAVYKQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Binding affinity to mouse histamine H4 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 292.77, ALogP 2.2, HBA 3, HBD 2, PSA 54.86, QED 0.37
Compound (SMILES): CN1CCC(/C(=N/O)c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: ZKDRIYJOVIMHFC-AQTBWJFISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Binding affinity to mouse histamine H4 receptor expressed in human SK-N-MC cells by radioligand displacement assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 292.77, ALogP 2.74, HBA 4, HBD 2, PSA 64.51, QED 0.51
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HLWCJDUVRWNSEA-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
InChIKey: YCLHCCNXVIOFPI-RHSMWYFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): CN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccc4ccccc4c2)CCC3=O)CC1
InChIKey: YLSBAGZHIBFNRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CN1CCN(c2cccc3c2C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZMHJAWORUSIEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MLWMWKMYRSHCPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in cells
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: JYJNPJVGVPZHKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CCC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PXEURUZEVKVPGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.6, ALogP 4.15, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): Cc1cc(N2CCN(C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)C(C)CC2=O
InChIKey: NFWRARMIHODAKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in cells
Measurement: IC50 = 1784 nM (pChEMBL 5.75)
Descriptors: MW 463.6, ALogP 4.07, HBA 5, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: AWVFHDAVDXQSNU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 596.13, ALogP 3.96, HBA 10, HBD 2, PSA 104.32, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIKey: IDVWFRRQOFXIBN-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.46, ALogP 7.72, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: XZCPNRFCLBNHOY-BAOGCXAUSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of BGT1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.46, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): Cc1ccc2nc(CCc3nc(-c4ccccc4)cn3C)n3nc(C)cc3c2c1
InChIKey: PXIUKGSKVQLIBW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.69, HBA 5, HBD 0, PSA 48.01, QED 0.45
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1
InChIKey: VVYNKZKNFFKZDW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 3.75, HBA 6, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WIDBTZLJSHUYHO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: SMJAMOAYGIVKRI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human His-tagged GSK3B expressed in baculovirus expression system
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: FOPKIAOCZASBMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48