lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12
InChIKey: ULDVOXNXKFGVKQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.62, ALogP 4.48, HBA 8, HBD 4, PSA 110.44, QED 0.26
Compound (SMILES): NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1cccc(Cl)c1
InChIKey: RCWSBQCWRNEOFW-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 364.81, ALogP 1.74, HBA 4, HBD 4, PSA 131.07, QED 0.32
Compound (SMILES): NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccc(Cl)cc1
InChIKey: MWNVWAXIPABVDF-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.81, ALogP 1.74, HBA 4, HBD 4, PSA 131.07, QED 0.32
Compound (SMILES): NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1Br
InChIKey: XQBLSLMDDOHBFU-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 409.27, ALogP 1.85, HBA 4, HBD 4, PSA 131.07, QED 0.3
Compound (SMILES): NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1cccc(Br)c1
InChIKey: LOUMFRZBAXRSLT-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.27, ALogP 1.85, HBA 4, HBD 4, PSA 131.07, QED 0.3
Compound (SMILES): NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccc(Br)cc1
InChIKey: CEIRDSOBQYEQJL-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 409.27, ALogP 1.85, HBA 4, HBD 4, PSA 131.07, QED 0.3
Compound (SMILES): COc1cccc(-c2c(C(=O)NN)[nH]c3ccc(S(N)(=O)=O)cc23)c1
InChIKey: XMVMNUZFCYFGLW-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.4, ALogP 1.09, HBA 5, HBD 4, PSA 140.3, QED 0.31
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: AKIHQQGZUGZPDK-BJXGRRSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: YJAZHMHKHAZEMM-BJXGRRSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: LSUKIFCNOSCSGZ-BJXGRRSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
InChIKey: NBMBIEOUVBHEBM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]-PK-11195 from TPSO in Sprague-Dawley rat brain homogenate after 30 mins by gamma counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 401.47, ALogP 2.85, HBA 6, HBD 0, PSA 73.02, QED 0.5
Compound (SMILES): Cc1cccn(-c2ccc(NC(=O)[C@H]3C[C@@](C)(O)CN3C(=O)Nc3ccc(Cl)cc3)c(F)c2)c1=O
InChIKey: GGTGNPPQKCGMGG-PXDATVDWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 498.94, ALogP 3.93, HBA 5, HBD 3, PSA 103.67, QED 0.51
Compound (SMILES): CO[C@]1(C)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: JDCYSXQYWOYDRV-PXDATVDWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 498.94, ALogP 4.28, HBA 5, HBD 2, PSA 92.67, QED 0.55
Compound (SMILES): CC[C@@]1(O)C[C@H](C(=O)Nc2ccc(-n3cccc(C)c3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: LSOZSNOCDGEDMN-ATIYNZHBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 512.97, ALogP 4.32, HBA 5, HBD 3, PSA 103.67, QED 0.47
Compound (SMILES): CC[C@@]1(O)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: IIXFJCHJBIBQES-PXDATVDWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 498.94, ALogP 4.02, HBA 5, HBD 3, PSA 103.67, QED 0.49
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)O
InChIKey: KPQZUUQMTUIKBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 185.18, ALogP 0.48, HBA 5, HBD 1, PSA 81.19, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)[C@@H]2CCCN2C(C)=O)CC1
InChIKey: IAMWSRHYIFFLJT-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.51, ALogP 1.33, HBA 5, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)c1ccccc1
InChIKey: YNRMIAUCXUAVPQ-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 468.99, ALogP 2.8, HBA 5, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): CNC(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12
InChIKey: OTUVWYSSKZWHPS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 532.62, ALogP 4.48, HBA 8, HBD 4, PSA 110.44, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NO)c2cc[nH]c2n1
InChIKey: MFKPZUYWHLWDFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 534.6, ALogP 4.24, HBA 9, HBD 5, PSA 130.67, QED 0.17
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NC[C@@H](O)CO)c2cc[nH]c2n1
InChIKey: SAWLOYCVNOMZOQ-OAQYLSRUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 592.68, ALogP 3.21, HBA 10, HBD 6, PSA 150.9, QED 0.15
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NCCO)c2cc[nH]c2n1
InChIKey: SLOHQMPCYXWRKN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.65, ALogP 3.85, HBA 9, HBD 5, PSA 130.67, QED 0.2
Compound (SMILES): COCCNC(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12
InChIKey: ASNDXJNBHVPPGQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.68, ALogP 4.5, HBA 9, HBD 4, PSA 119.67, QED 0.19
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn(C)nn3)C[C@]21C
InChIKey: VFXYGRWDLAQGRF-JQFXXIQLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.49, ALogP 1.54, HBA 10, HBD 0, PSA 126.68, QED 0.5
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: KUNNDVWENYFGKD-QQZIBPAVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 225.27 nM (pChEMBL 6.650000095367432)
Descriptors: MW 495.58, ALogP 4.54, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): CC[C@@]1(OC)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: QVKGISUQQTYAHS-ATIYNZHBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 512.97, ALogP 4.67, HBA 5, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): CCO[C@]1(CC)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: UWNXIUNQIATKBA-YIXXDRMTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 527, ALogP 5.06, HBA 5, HBD 2, PSA 92.67, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cc1F)[C@H]1C[C@](O)(c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: ZFOBYPBSJINJKI-VAVYLYDRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 546.99, ALogP 4.76, HBA 5, HBD 3, PSA 103.67, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: JVPJGJLOVRLHDX-QDPGVEIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 547.97, ALogP 4.16, HBA 6, HBD 3, PSA 116.56, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)c(F)c2)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: SWJILZSUKFKHJS-QDPGVEIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 565.96, ALogP 4.3, HBA 6, HBD 3, PSA 116.56, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2F)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: BGECSWGTDIXGJY-QDPGVEIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 565.96, ALogP 4.3, HBA 6, HBD 3, PSA 116.56, QED 0.33
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1C(=O)C1CCCCC1
InChIKey: JGNODSWDHKLXIU-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.06, ALogP 3.46, HBA 5, HBD 1, PSA 72.96, QED 0.45
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c(OC(C)C)c1
InChIKey: YRGSRFXZNYCJNK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.38, ALogP 6.62, HBA 4, HBD 1, PSA 42.85, QED 0.45
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): CCn1cc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)nn1
InChIKey: WPEQHEAWQYBXFD-GRTRAUACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.52, ALogP 2.02, HBA 10, HBD 0, PSA 126.68, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn(Cc4ccccc4)nn3)C[C@]21C
InChIKey: SSOSWXKDSKJGOL-YZKBGIJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 523.59, ALogP 3.05, HBA 10, HBD 0, PSA 126.68, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn(COC(=O)C(C)(C)C)nn3)C[C@]21C
InChIKey: FSACLYXLVDMVBF-SLYCSCQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 547.61, ALogP 2.55, HBA 12, HBD 0, PSA 152.98, QED 0.39
Compound (SMILES): c1ccc(-c2ccc(Nc3cncc4sc(-c5nnn[nH]5)cc34)cc2)cc1
InChIKey: TUPRKLVIDDKQDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.44, ALogP 4.89, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): NC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIKey: YACIXZIFUVIOBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.43, ALogP 4.81, HBA 4, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIKey: PJMDRNYVBADPKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.41, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): COc1c(O)cccc1C=O
InChIKey: GRIWJVSWLJHHEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 55600 nM (pChEMBL 4.25)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): Cc1cc(-c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIKey: YGYPMFPGZQPETF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 92800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 242.32, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CC(C)c1cc(-c2cc(C(C)C)c(O)c(C(C)C)c2)cc(C(C)C)c1O
InChIKey: QAISRHCMPQROAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 354.53, ALogP 7.26, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIKey: GSOYMOAPJZYXTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 410.64, ALogP 7.95, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)c1ccccc1
InChIKey: HCIIIHBTLQASRG-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.03, ALogP 3.66, HBA 4, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3c[nH]nn3)C[C@]21C
InChIKey: WEHYIFKRVMCWNG-SYWBPTBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.46, ALogP 1.53, HBA 9, HBD 1, PSA 137.54, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4c[nH]nn4)OC(=O)[C@H]3CC[C@]21C
InChIKey: WEHYIFKRVMCWNG-MPZWKKTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.46, ALogP 1.53, HBA 9, HBD 1, PSA 137.54, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(-c3cccc(-c4ccccc4)c3)cncc2s1
InChIKey: FHBDMVQPDQSYLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.4, ALogP 5.33, HBA 3, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): NC(=O)c1cc2c(-c3cccc(-c4ccccc4)c3)cncc2s1
InChIKey: NUNDFMJANFGRPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 330.41, ALogP 4.73, HBA 3, HBD 1, PSA 55.98, QED 0.59
Compound (SMILES): c1ccc(-c2cccc(-c3cncc4sc(-c5nnn[nH]5)cc34)c2)cc1
InChIKey: STRITJLAEWKALT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.43, ALogP 4.81, HBA 5, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): O=C(O)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIKey: ZKPZZOFVDONWEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 347.4, ALogP 5.45, HBA 4, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIKey: PMLFMXVXNGJQOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.41, ALogP 4.85, HBA 4, HBD 1, PSA 65.21, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CCC2=O)CC1
InChIKey: PZYYRVSHSSHKGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 2087 nM (pChEMBL 5.679999828338623)
Descriptors: MW 317.39, ALogP 0.97, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=C1CCC(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NBQXMSOPPNMRSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 3675 nM (pChEMBL 5.429999828338623)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(C3CCCCC3)C2=O)CC1
InChIKey: OPEFAFJPXBCOEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.54, ALogP 2.77, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CCc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: QYNVFMBRBZMBCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in insect cells by HTRF
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.47, ALogP 4.26, HBA 3, HBD 2, PSA 73.4, QED 0.66
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: RYWFTNOOUZJXNY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 418.45, ALogP 3.48, HBA 5, HBD 2, PSA 99.7, QED 0.6
Compound (SMILES): CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: NYRSJZZCKXOVET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in insect cells by HTRF
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 404.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.63, QED 0.62
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(O)cc1
InChIKey: MABCNWUERFEOEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in insect cells by HTRF
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.41, ALogP 3.4, HBA 4, HBD 3, PSA 93.63, QED 0.64
Compound (SMILES): Nc1ncc(-c2cccc(-c3ccccc3)c2)c2cc(C(=O)O)sc12
InChIKey: QLIFJRVNFVGUEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.41, ALogP 4.91, HBA 4, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): NC(=O)c1cc2c(-c3cccc(-c4ccccc4)c3)cnc(N)c2s1
InChIKey: FIFCMZNMAHBCDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.43, ALogP 4.31, HBA 4, HBD 2, PSA 82, QED 0.58
Compound (SMILES): C=C1C(=O)S[C@H](CCCCCC)[C@H]1C(=O)O
InChIKey: CROVZXIWFHEIGQ-ZJUUUORDSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat liver FAS by Coomassie blue staining
Measurement: IC50 = 16730 nM (pChEMBL 4.78000020980835)
Descriptors: MW 242.34, ALogP 2.86, HBA 3, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): C=C1C(=O)S[C@H](CCCCCCCC)[C@H]1C(=O)O
InChIKey: WATDBAYBAVNYMT-NEPJUHHUSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat liver FAS by Coomassie blue staining
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 270.39, ALogP 3.64, HBA 3, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): C/C(=C\CNc1ncnc2[nH]cnc12)CO
InChIKey: UZKQTCBAMSWPJD-FARCUNLSSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 219.25, ALogP 0.7, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): O=c1n(CCN2CCN(c3ccccc3)CC2)c2ccccc2n1-c1ccccc1
InChIKey: LXEDNZVXCRMCHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 398.51, ALogP 3.61, HBA 5, HBD 0, PSA 33.41, QED 0.51
Compound (SMILES): Cc1ccccc1-n1c(=O)n(CCN2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: DOKHWFSPWQFHMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.54, ALogP 3.92, HBA 5, HBD 0, PSA 33.41, QED 0.5
Compound (SMILES): O=c1[nH]c2[nH]cc(-c3ccc(Cl)cc3)c2n2cccc12
InChIKey: MYLDSKSWVJRLAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.72, ALogP 3.43, HBA 2, HBD 2, PSA 53.06, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]c3[nH]c(=O)c4cccn4c23)cc1OC
InChIKey: GGZFSSXQXCEWAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.33, ALogP 2.79, HBA 4, HBD 2, PSA 71.52, QED 0.61
Compound (SMILES): O=C1CC(C2CCCCC2)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QPYSGTOGRJIZHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.95, ALogP 3.42, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): O=C1CC2(CCCCC2)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JUIIBSXRNFUWDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccc(O)c1
InChIKey: GWVXQSBCYYKLHY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.41, ALogP 3.4, HBA 4, HBD 3, PSA 93.63, QED 0.64
Compound (SMILES): COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O
InChIKey: KMXOCHBBGUIBEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in insect cells by HTRF
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.44, ALogP 3.41, HBA 5, HBD 3, PSA 102.86, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c[nH]c2ccccc12
InChIKey: XCGXAWJRNVHWAI-NTEUORMPSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 260.3, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: GLLJROCIIOPSCB-MQEOCOHRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 after 30 mins by surface plasmon resonance spectroscopy
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1495.66
Compound (SMILES): O=C(Nc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BOKJLWGPHOTBQZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 270.38, ALogP 3.78, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: CSQNPNFKEHMTBN-UQLAIIKNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 506.58, ALogP 6.98, HBA 5, HBD 1, PSA 79.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: OUAHCPZNWTVQRU-UQLAIIKNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.58, ALogP 6.98, HBA 5, HBD 1, PSA 79.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: MPQXUNZUKGEJKK-VFHDLGNDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 520.61, ALogP 6.77, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): C=C1C(=O)S[C@H](CCCCCCCCC)[C@H]1C(=O)O
InChIKey: DVSGPUNVYHEWGL-OLZOCXBDSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat liver FAS by Coomassie blue staining
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 284.42, ALogP 4.03, HBA 3, HBD 1, PSA 54.37, QED 0.51
Compound (SMILES): C=C1C(=O)S[C@H](CCCCCCCCCC)[C@H]1C(=O)O
InChIKey: HVONHEMPNNBVDK-KGLIPLIRSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat liver FAS by Coomassie blue staining
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.45, ALogP 4.42, HBA 3, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): C=C1C(=O)S[C@H](CCCCCCCCCCC)[C@H]1C(=O)O
InChIKey: XBKCSFOKIGPHML-CABCVRRESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat liver FAS by Coomassie blue staining
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.48, ALogP 4.81, HBA 3, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): COc1cccc(-n2c(=O)n(CCN3CCN(c4ccccc4)CC3)c3ccccc32)c1
InChIKey: FCEJPBSBKKOAIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 428.54, ALogP 3.62, HBA 6, HBD 0, PSA 42.64, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)n(CCN3CCN(c4ccccc4)CC3)c3ccccc32)cc1
InChIKey: CMQRRXFYEQIMCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.54, ALogP 3.62, HBA 6, HBD 0, PSA 42.64, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(CCn2c(=O)n(-c3ccccc3)c3ccccc32)CC1
InChIKey: SNISZSUHCOKDDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 412.54, ALogP 3.92, HBA 5, HBD 0, PSA 33.41, QED 0.5
Compound (SMILES): Cc1ccccc1N1CCN(CCn2c(=O)n(-c3ccccc3C)c3ccccc32)CC1
InChIKey: YKWLQTJNNWZMOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.56, ALogP 4.23, HBA 5, HBD 0, PSA 33.41, QED 0.48
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: RBFHCAHIEQNMRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.47, ALogP 2.93, HBA 4, HBD 1, PSA 44.27, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: DMARDGGKPVOAPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.49, ALogP 2.94, HBA 5, HBD 1, PSA 53.5, QED 0.64
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: YQHBPOJXPWDLBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.49, ALogP 3.32, HBA 4, HBD 1, PSA 44.27, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: DKMJRBCGZYNKDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.52, ALogP 3.33, HBA 5, HBD 1, PSA 53.5, QED 0.6
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: OAJXMROTIQATDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 378.52, ALogP 3.71, HBA 4, HBD 1, PSA 44.27, QED 0.61
Compound (SMILES): CCC1(c2ccccc2)C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: DZVQJRKACDFACI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Extracellular Cytochrome P450 Inhibition Assay: Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004 (Walsky, R. L., and Obach, R. S. Validated assays for human Cytochrome P450 activities. Drug Met. Disp. 32:647-660, 2004.). In general, microsomes at protein concentrations as defined in Table 12 were mixed with buffer (100 mM KH2PO4, pH 7.4), MgCl2 (6 mM)) and substrate, and were kept on ice. Aliquots of this mixture (89 μL) were delivered to each well of a 96-well polypropylene plate which contained an aliquot of inhibitor (1 μL) in acetonitrile:water (1:1). Final solvent concentrations were less than 1% (v/v). Incubations were initiated with the addition of 10 μL β-NADPH (10 mM stock) to a final volume of 100 μL. Incubations were terminated by the addition of 1.5-2× volume of acetonitrile containing internal standard (buspirone). Samples were centrifuged at 4° C., and supernatant was transferred for LC-MS/MS analysis.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.36, ALogP 2.61, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZMZDHUHMXXALFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.35, ALogP 3.04, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=c1[nH]c2occ(-c3ccc(Br)cc3)c2n2cccc12
InChIKey: QSUKTPYZECDOJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.15, ALogP 3.8, HBA 3, HBD 1, PSA 50.41, QED 0.58
Compound (SMILES): O=c1[nH]c2occ(-c3ccc(F)cc3)c2n2cccc12
InChIKey: HWTXMDMKCBTMQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.25, ALogP 3.18, HBA 3, HBD 1, PSA 50.41, QED 0.58
Compound (SMILES): Cc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1
InChIKey: QFRFZNZDBJILJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.28, ALogP 3.35, HBA 3, HBD 1, PSA 50.41, QED 0.57
Compound (SMILES): COc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1
InChIKey: ILWRFQPNMHSIGM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.28, ALogP 3.05, HBA 4, HBD 1, PSA 59.64, QED 0.61
Compound (SMILES): O=c1[nH]c2occ(-c3ccc(Cl)c(Cl)c3)c2n2cccc12
InChIKey: FHYRBNGTHYBAAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.15, ALogP 4.35, HBA 3, HBD 1, PSA 50.41, QED 0.57
Compound (SMILES): COc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1OC
InChIKey: DXPAUKINSVKLAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.31, ALogP 3.06, HBA 5, HBD 1, PSA 68.87, QED 0.63
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(NCCS1(=O)=O)C3=O
InChIKey: KJMXEMKLXNMFIG-QFIPXVFZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged full length human Cdc25B expressed in Escherichia coli
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.45, ALogP 2.07, HBA 7, HBD 1, PSA 110.52, QED 0.69
Compound (SMILES): O=C1C=CC(=O)c2cc3c(cc21)CCCC3
InChIKey: DWXLNXHEUIUNRF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 212.25, ALogP 2.5, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): O=C1c2cc3c(cc2C(=O)C2OC12)CCCC3
InChIKey: YVPMPBRRDXCSDN-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.25, ALogP 1.71, HBA 3, HBD 0, PSA 46.67, QED 0.63
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(C)c2)C1
InChIKey: MCHOTIIDAJHLED-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.6, ALogP 5.35, HBA 6, HBD 4, PSA 111.96, QED 0.27
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)cc2)C1
InChIKey: USFRNJSCBVCBFY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 467.58, ALogP 5.04, HBA 6, HBD 4, PSA 111.96, QED 0.29
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(C(F)(F)F)c2)C1
InChIKey: QCLCLBSPZZIVTH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.57, ALogP 6.06, HBA 6, HBD 4, PSA 111.96, QED 0.22
Compound (SMILES): O=C1CC(N2CCOCC2)Oc2c1cccc2-c1ccccc1
InChIKey: IJVJLEXPLSCRGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in insect cells by HTRF
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): O/N=C/c1ccccc1OCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: MEGBUZOFMDCCMS-YDZHTSKRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in insect cells by HTRF
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.41, ALogP 4.04, HBA 5, HBD 2, PSA 66.98, QED 0.31
Compound (SMILES): CN1C2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(Cl)cc3)CCC1CC2
InChIKey: XCKRXJPTOWBXKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in insect cells by HTRF
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.98, ALogP 5.65, HBA 2, HBD 1, PSA 39.34, QED 0.56
Compound (SMILES): CC(Cc1ccccc1)NC(=O)C(c1ccc(N)cc1)c1ccc(N)cc1
InChIKey: NTDDMJHTPLRWSK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.47, ALogP 3.73, HBA 3, HBD 3, PSA 81.14, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LYHYUDXVHBEHPM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 286.38, ALogP 3.48, HBA 2, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): O=C(Nc1cccc(O)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FBTNUWJYRWKVCD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 286.38, ALogP 3.48, HBA 2, HBD 3, PSA 61.36, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NGFXIFJXNYMTPD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 286.38, ALogP 3.48, HBA 2, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: KVPRHLDYUVRHBP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 8544 nM (pChEMBL 5.070000171661377)
Descriptors: MW 300.4, ALogP 3.79, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: QPAGLMBLMPXYKJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 300.4, ALogP 3.79, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: SITQZMUGNIFVIS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 300.4, ALogP 3.79, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: VCPLDZSCCJZLMM-VFHDLGNDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.61, ALogP 6.77, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc4ccccc34)S/C2=N\c2ccccc2)cc1
InChIKey: ZWLUZLCSIPXYSX-HZPABMAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.55, ALogP 6.34, HBA 4, HBD 1, PSA 69.97, QED 0.35
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccccc2)cc1
InChIKey: YMCAFJIHSRLDLR-HZPABMAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 464.55, ALogP 6.34, HBA 4, HBD 1, PSA 69.97, QED 0.35
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(O)c3)S/C2=N\c2ccccc2)cc1
InChIKey: WIJDKGGGJSWIQY-TUIQHYKLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.49, ALogP 4.89, HBA 5, HBD 2, PSA 90.2, QED 0.56