lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RMXLQPIAIKDVTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 2
Measurement: Ki = 5372 nM (pChEMBL 5.269999980926514)
Descriptors: MW 461.98, ALogP 2.3, HBA 5, HBD 1, PSA 86.6, QED 0.56
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCS(=O)(=O)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AQUQEVUSKMXXQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.04, ALogP 1.69, HBA 6, HBD 1, PSA 111.51, QED 0.5
Compound (SMILES): Nc1nc(-c2ccc(C(=O)N3CCOCC3)cc2)cn2nc(-c3ccco3)nc12
InChIKey: HBJDPRRWVDNJBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.4, ALogP 2.11, HBA 8, HBD 1, PSA 111.78, QED 0.57
Compound (SMILES): Nc1nc(-c2cccc(C(=O)NCCc3ccc(O)cc3)c2)cn2nc(-c3ccco3)nc12
InChIKey: HSIJAPBQLXLZLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 440.46, ALogP 3.31, HBA 8, HBD 3, PSA 131.57, QED 0.37
Compound (SMILES): c1ccc2ncc(-n3ccnc3)cc2c1
InChIKey: SRUVTPIFNUPTIR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Nc1nc(-c2ccc(C(=O)NCCc3ccc(O)cc3)cc2)cn2nc(-c3ccco3)nc12
InChIKey: HUYLASKTXVQSES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 440.46, ALogP 3.31, HBA 8, HBD 3, PSA 131.57, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(C(=O)NCCCn3ccnc3)cc2)cn2nc(-c3ccco3)nc12
InChIKey: QZKKYKXEYFOFCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 428.46, ALogP 2.65, HBA 9, HBD 2, PSA 129.16, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cn2nc(-c3ccco3)nc2c(N)n1
InChIKey: UKAIAEJGYRQOBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 300.32, ALogP 1.5, HBA 7, HBD 2, PSA 111.34, QED 0.69
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)cn2nc(-c3ccco3)nc12
InChIKey: NPPMROMZLZOWBR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 334.34, ALogP 1.9, HBA 7, HBD 2, PSA 111.34, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cn2nc(-c3ccco3)nc2c(N)n1
InChIKey: UGUDIPNIJOGKMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.37, ALogP 2.24, HBA 7, HBD 1, PSA 102.55, QED 0.61
Compound (SMILES): Nc1nc(C(=O)NCCc2ccc(O)cc2)cn2nc(-c3ccco3)nc12
InChIKey: XXUGGDVOWGSQRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 364.37, ALogP 1.64, HBA 8, HBD 3, PSA 131.57, QED 0.49
Compound (SMILES): Nc1nc(C(=O)NCCCc2ccccc2)cn2nc(-c3ccco3)nc12
InChIKey: AMUVEDCWJWCWEX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.39, ALogP 2.33, HBA 7, HBD 2, PSA 111.34, QED 0.51
Compound (SMILES): Nc1nc(C(=O)N2CCOCC2)cn2nc(-c3ccco3)nc12
InChIKey: NOLKRTSNFQPDNQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 314.31, ALogP 0.44, HBA 8, HBD 1, PSA 111.78, QED 0.73
Compound (SMILES): COc1cc2ccccc2cc1-n1ccnc1
InChIKey: HDJQGQGNKJFUSV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): c1ccc2cc(-c3cnc[nH]3)ccc2c1
InChIKey: CTUKWPHHWRYGEH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Nc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)cn2nc(-c3ccco3)nc12
InChIKey: IOBVNJJVRBXKAE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 403.45, ALogP 1.92, HBA 8, HBD 1, PSA 105.79, QED 0.55
Compound (SMILES): Nc1nc(C(=O)N2CCN(c3ccncc3)CC2)cn2nc(-c3ccco3)nc12
InChIKey: BLZJSRDDYVGZEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor of rat cerebral cortex using [3H]DPCPX compared to SCH-58261 (Ki=390 nM)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 390.41, ALogP 1.32, HBA 9, HBD 1, PSA 118.68, QED 0.56
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: ORHYTCFHRHIZJL-DJJRCKLJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1061.3
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)COC1
InChIKey: GOGSHDUZMWCNCO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory activity against rat dihydroorotate dehydrogenase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.23, ALogP 4.06, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccccc2)cc1
InChIKey: OIHHELVXIPDXIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.34, ALogP 2.32, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: WHXZAJKEFVSXHI-TTXQQQQPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1187.2
Compound (SMILES): Cc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MVEXLQMDJOVCFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 298.36, ALogP 2.63, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GJFAJGZOLWWKBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.33, ALogP 3.34, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: ISZMJWBQCGWNNM-WXLOQYKYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1313.09
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C#N)cc2)cc1
InChIKey: SOAPFIVAYXWGKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.35, ALogP 2.2, HBA 4, HBD 0, PSA 75, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LMOLTVREAPCOOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 314.36, ALogP 2.33, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(O)cc2)cc1
InChIKey: NGUFATXOGLRQTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.33, ALogP 2.03, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): COc1cccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c1
InChIKey: VQAPSMWGGKSMKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.33, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc(O)c2)cc1
InChIKey: SPIXUCBYSFERMW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.33, ALogP 2.03, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIKey: QUSHLFKUHGFZFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.41, ALogP 2.35, HBA 6, HBD 0, PSA 78.9, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1
InChIKey: MLUHCMRZZNXKAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 302.33, ALogP 2.46, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: RXPUMNFUMCDGIS-OZHBEKPPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1075.29
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: ZYQKSSGGSWACEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.32, ALogP 2.6, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)ccc1O
InChIKey: JTZACODMRDSWHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.36, ALogP 2.04, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1O
InChIKey: WJSBSGFLLJDNNO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory activity against ovine cyclooxygenase 2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 330.36, ALogP 2.04, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: KCLKKUARHZJXBX-ADLHATSZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1327.08
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)cc2)CC1
InChIKey: HGRPPZKIXIZLRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 385.48, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: AFFCTPXDLCCREL-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 363.46, ALogP 2.9, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: AGUZAIMBKPZTGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.35, ALogP 4.46, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)nc2)CC1
InChIKey: DOVTZHSQYCZIIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: QMYVYMLBGWRLCN-UTCOXZLZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1187.2
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)nc1
InChIKey: YILNPRPYCRADTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 425.34, ALogP 3.86, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(F)n2)CC1
InChIKey: VQBXPTGVNAAIHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH in human HEK-293 cells transfected with ISRE-luciferase reporter gene assessed as increase in IFN-alpha mediated cellular response upto 72 hrs by luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)n1
InChIKey: HZYGVALVFFNNGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.34, ALogP 3.86, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: XOZFOKIHXFIGLO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 421.54, ALogP 2.71, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@@H](C(N)=O)[C@H](C)O)NC1=O
InChIKey: ORHYTCFHRHIZJL-BMQYBSIVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1061.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)N[C@H](C=O)[C@@H](C)O)NC1=O
InChIKey: KBXJEGQBFLLJFL-ILNSAXFWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards somatostatin receptor type 2
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1031.27
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: HFLJXACCXCUGOQ-OZHBEKPPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1060.27
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: FGJYYZXNIMNFLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2L receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.4, ALogP 4.01, HBA 4, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: NLXPTLGDCWKOIP-OZHBEKPPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1201.18
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: RXPUMNFUMCDGIS-USTIMPPJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration against human somatostatin receptor type 3 in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1075.29
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: BXGWKSJDQKSXDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): O=C(CN1CCCN(C(=O)N2CCOCC2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: AIRXCRBTHKHYBD-BTOHDXCHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.6, ALogP -0.33, HBA 8, HBD 3, PSA 157.82, QED 0.41
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1
InChIKey: CTILPMYYGZYYLB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2ccccc2)cc1Cl
InChIKey: POUXOERQTVYJPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 404.86, ALogP 1.28, HBA 5, HBD 4, PSA 161.45, QED 0.6
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1
InChIKey: QGHSHYIQOYQWHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.27, ALogP 0.75, HBA 7, HBD 2, PSA 132.11, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: RBZAVELWMBXTLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II by the CO2 hydration method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 245.28, ALogP 0.09, HBA 4, HBD 1, PSA 94.3, QED 0.76
Compound (SMILES): CC1=CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21
InChIKey: KODFDATUXCTWIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II by the CO2 hydration method
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 259.31, ALogP 0.48, HBA 4, HBD 1, PSA 94.3, QED 0.79
Compound (SMILES): NS(=O)(=O)c1nnc(N[S+]([O-])c2ccc([N+](=O)[O-])cc2)s1
InChIKey: BEULGLCETLDRNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 349.38, ALogP 0.23, HBA 9, HBD 2, PSA 164.17, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: ONXVIWURXZZGRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 274.28, ALogP 0.03, HBA 7, HBD 2, PSA 128.18, QED 0.76
Compound (SMILES): CCNS(=O)(=O)c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: IJTUHIACNUHKKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II by the CO2 hydration method
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 273.34, ALogP 0.74, HBA 4, HBD 1, PSA 80.31, QED 0.88
Compound (SMILES): O=S1(=O)C=Cc2ccc(S(=O)(=O)NCC3CC3)cc21
InChIKey: ZURFJJKHQQZNHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II by the CO2 hydration method
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 299.37, ALogP 1.13, HBA 4, HBD 1, PSA 80.31, QED 0.9
Compound (SMILES): O=S1(=O)C=Cc2ccc(S(=O)(=O)NCc3ccccc3)cc21
InChIKey: QCDOHNLYEMKNFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II by the CO2 hydration method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 1.92, HBA 4, HBD 1, PSA 80.31, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2
InChIKey: OTANTTWNYRHXMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II by the CO2 hydration method
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 247.3, ALogP -0.34, HBA 4, HBD 1, PSA 94.3, QED 0.73
Compound (SMILES): CCCCOC1CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21
InChIKey: GUWYKWYVOAMUBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II by the CO2 hydration method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 319.4, ALogP 0.98, HBA 5, HBD 1, PSA 103.53, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2OCc1ccccc1
InChIKey: GZAHTYXBJOEZLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II by the CO2 hydration method
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.42, ALogP 1.38, HBA 5, HBD 1, PSA 103.53, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C=CS2(=O)=O
InChIKey: AHLFFQHMSPCBHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II by the CO2 hydration method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 245.28, ALogP 0.09, HBA 4, HBD 1, PSA 94.3, QED 0.76
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C=CS3(=O)=O)c1
InChIKey: IPCOPLUGHCZSBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II by the CO2 hydration method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.25, HBA 5, HBD 1, PSA 89.54, QED 0.91
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)cccc21
InChIKey: OPAMDWUUNKYGOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 341.44, ALogP 2.29, HBA 5, HBD 1, PSA 54.34, QED 0.79
Compound (SMILES): N#CCn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: AWLCGHPEKZDBDT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition against Cytochrome P450 2C9 prepared from baculovirus-infected insect cells using 7-methoxy-4-trifluoromethylcoumarin
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 422.79, ALogP 4.1, HBA 5, HBD 2, PSA 86.25, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)c(Cl)ccc21
InChIKey: IAOGIUYLCUOQQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 410.33, ALogP 3.59, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): NC(=O)Cn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: GQCGJUPPZILNPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition against Cytochrome P450 2C9 prepared from baculovirus-infected insect cells using 7-methoxy-4-trifluoromethylcoumarin
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.81, ALogP 3.07, HBA 5, HBD 3, PSA 105.55, QED 0.57
Compound (SMILES): O=c1c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2n1Cc1nn[nH]n1
InChIKey: SAUCOGITCIJPAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition against Cytochrome P450 2C9 prepared from baculovirus-infected insect cells using 7-methoxy-4-trifluoromethylcoumarin
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 465.82, ALogP 3.14, HBA 7, HBD 3, PSA 116.92, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KPLRLDFXFOARQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 250.3, ALogP -0.29, HBA 4, HBD 2, PSA 106.33, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CUBGOIMLFMYWDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 305.36, ALogP 2.04, HBA 4, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: SBUCJVQCFYRRKC-WHQCUXSLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.59, ALogP 1.06, HBA 7, HBD 3, PSA 145.35, QED 0.38
Compound (SMILES): O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: IHIVFURWIXMBQM-SIPOYVIUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.58, ALogP 0.46, HBA 8, HBD 3, PSA 158.24, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)N1CCCN(CC(=O)N[C@H]2CC(=O)OC2O)C(=O)[C@@H](NC(=O)c2ccc3ccccc3c2)C1
InChIKey: BTHOKXQBJVTFEI-KUVJNVSYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.62, ALogP 1.07, HBA 8, HBD 3, PSA 154.58, QED 0.35
Compound (SMILES): COc1cccc(C(=O)N2CCCN(CC(=O)N[C@H]3CC(=O)OC3O)C(=O)[C@@H](NC(=O)c3ccc4ccccc4c3)C2)c1
InChIKey: QRXOMHAALWFFRV-PIMKWFGFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.62, ALogP 1.07, HBA 8, HBD 3, PSA 154.58, QED 0.35
Compound (SMILES): O=C(CN1CCCN(C(=O)c2cccc(F)c2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: LEKLHDBVCHIYNK-WHQCUXSLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.58, ALogP 1.2, HBA 7, HBD 3, PSA 145.35, QED 0.37
Compound (SMILES): O=C(CN1CCCN(C(=O)N2CCNCC2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ZZGHMGOPZUKHQF-BTOHDXCHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.62, ALogP -0.75, HBA 8, HBD 4, PSA 160.62, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccccc2)cc1
InChIKey: AKLUFDPGZLGUIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.43, ALogP 2.23, HBA 3, HBD 3, PSA 84.55, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(/S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PVSWUJNBHHDSMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.53, ALogP 0.92, HBA 5, HBD 4, PSA 144.71, QED 0.32
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCC)B(O)O
InChIKey: AMRJCHSFSMUSAG-VHSXEESVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase 4
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 244.14
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)C(C)C)B(O)O
InChIKey: DPVYMNCQRPIQEA-BDAKNGLRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase 4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 230.12
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CN)B(O)O
InChIKey: PCMKEHLISBLHHZ-NKWVEPMBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase 4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 217.08
Compound (SMILES): COc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1
InChIKey: ZQZWLJUKYOXRPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory activity against 5-hydroxytryptamine 6 receptor in human
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 242.32, ALogP 2.86, HBA 2, HBD 2, PSA 37.05, QED 0.85
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIKey: JAXKDVVQQUKJKR-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 231.1
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCN)B(O)O
InChIKey: NXACEUWQZHJCCT-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase 4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 245.13
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCCN)B(O)O
InChIKey: XFUGJXAHVMKQPY-VHSXEESVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 259.16
Compound (SMILES): CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 295.34, ALogP 2.18, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1CCN(C)C
InChIKey: KSYMELKKLOFABL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor (unknown origin)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 236.75, ALogP 3.23, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: BPPGPYJBCVXILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory activity against 5-hydroxytryptamine 6 receptor in human
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 246.74, ALogP 3.51, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: KYIRAKNWGLQGKF-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase 4
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 228.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: ISAYLDPRTPLQPU-NKWVEPMBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase 4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 215.06
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-SFYZADRCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase 4
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 214.07
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIKey: SHQGMGKBRGBIGM-WDSKDSINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase 4
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 188.04
Compound (SMILES): C1=C(c2c(-c3ccccc3)[nH]c3ccccc23)CCNC1
InChIKey: IAUMSVMHUGIVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 274.37, ALogP 4.21, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C(=O)O)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: JFOYNIOEQMKAOX-REMVLUENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid receptor kappa expressed in CHO cells
Measurement: EC50 = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 418.44, ALogP 2.91, HBA 7, HBD 1, PSA 120.11, QED 0.74
Compound (SMILES): CCOC(=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](c3ccoc3)C[C@]21C
InChIKey: RFBGZVOYPOBALZ-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid receptor kappa expressed in CHO cells
Measurement: EC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): O=C(CNC1CC1)N1CCC[C@H]1B(O)O
InChIKey: ORKCQLYPJLXJQR-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 212.06
Compound (SMILES): O=C(CNC1CCC1)N1CCC[C@H]1B(O)O
InChIKey: BYSBLNSCHBIOLU-VIFPVBQESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 226.08
Compound (SMILES): O=C(CNC1CCCC1)N1CCC[C@H]1B(O)O
InChIKey: FWAIOMYEQWSGSO-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 240.11
Compound (SMILES): O=C(CNC1CCCCC1)N1CCC[C@H]1B(O)O
InChIKey: LHBJCBLEWINWEE-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 254.14
Compound (SMILES): O=C(CNC1CCCCCCC1)N1CCC[C@H]1B(O)O
InChIKey: CDYUFFXWJNHDCH-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 282.19
Compound (SMILES): O=C(CNC1CCCCCCCCC1)N1CCC[C@H]1B(O)O
InChIKey: SWAHNRUQLSQRJA-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 310.25
Compound (SMILES): O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCC[C@@H]1B(O)O
InChIKey: PDSFQJYJMMJUTN-MHCOZEDOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 306.21
Compound (SMILES): CCCCCC12CCC(NCC(=O)N3CCC[C@H]3B(O)O)(CC1)CC2
InChIKey: FYLALFHFEDXUNH-IVMQYODDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.31
Compound (SMILES): O=c1[nH]c2ccc(CCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12
InChIKey: ANKUJWLWOYNWFQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.52, ALogP 5.4, HBA 2, HBD 1, PSA 36.1, QED 0.46
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-RITPCOANSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 186.02
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(C)c3)c2cc1OC
InChIKey: NDHNEUUBLJKLCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 402.45, ALogP 4.67, HBA 7, HBD 1, PSA 78.39, QED 0.48
Compound (SMILES): O=C(CNC1C2CC3CC(C2)CC1C3)N1CCC[C@@H]1B(O)O
InChIKey: BZOKGOVFXOVEJF-GMDIISMXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 306.21
Compound (SMILES): CC12CC3(C)CC(C)(C1)CC(NCC(=O)N1CCC[C@@H]1B(O)O)(C2)C3
InChIKey: NMGHEGWLIMQXHB-ZBKGVPMPSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 348.3
Compound (SMILES): COc1cc(ON2CCC(C)CC2)c2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2c1
InChIKey: DXHVWHPBMGIYNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.01, ALogP 6.04, HBA 8, HBD 1, PSA 81.63, QED 0.31
Compound (SMILES): CN(CC(=O)N1CCC[C@@H]1B(O)O)C1C2CC3CC(C2)CC1C3
InChIKey: WFRBIIPVLRHKHI-UWRLEFKFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 320.24
Compound (SMILES): O=C(CNC1CCCCCC1)N1CCC[C@H]1B(O)O
InChIKey: DGGYQQCWHVPZRV-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against human FAP using Lys-Pro-AMC in fluorometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 268.17
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIKey: VQXONFAAUSCWAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.98, ALogP 6.22, HBA 6, HBD 1, PSA 59.51, QED 0.33
Compound (SMILES): COc1ccc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)cc1Cl
InChIKey: WWZJQIRRGMAENV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.89, ALogP 4.51, HBA 6, HBD 1, PSA 59.51, QED 0.68
Compound (SMILES): Clc1cc(Nc2ncnc3cccc(OC4CCOCC4)c23)ccc1OCc1ccccn1
InChIKey: NGKDXIDMJWVNHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 462.94, ALogP 5.56, HBA 7, HBD 1, PSA 78.39, QED 0.38
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: MKNGJNHUZSCTJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.98, ALogP 5.47, HBA 7, HBD 1, PSA 72.4, QED 0.38
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1
InChIKey: HHHOBSDBLSOFLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.97, ALogP 4.87, HBA 8, HBD 1, PSA 85.29, QED 0.4
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cscn5)c(Cl)c4)c23)CC1
InChIKey: HBTRDSONVLGOKS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR kinase phosphorylation using synthetic peptide as a substrate
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.01, ALogP 5.54, HBA 8, HBD 1, PSA 72.4, QED 0.37