lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
InChIKey: AXOIZCJOOAYSMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 290.4, ALogP 0.27, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2cccc(Cl)c2)C1=O
InChIKey: DDWBINHWMZUEIR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 488.98, ALogP 3.35, HBA 4, HBD 2, PSA 90.87, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CC3CCNCC3)c2c1
InChIKey: URURNXZHHMVWSK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 244.34, ALogP 2.72, HBA 2, HBD 2, PSA 37.05, QED 0.87
Compound (SMILES): COc1ccc([C@@H]2Sc3ccc(Cl)cc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1
InChIKey: VEDSMTGXXDIVMG-ZEQRLZLVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 457, ALogP 5.65, HBA 6, HBD 0, PSA 43.7, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1c2ccc(CN(C)C)n2-c2cc(Cl)ccc2S[C@H]1c1ccccc1
InChIKey: HDBOSQCFXIVZDI-GOTSBHOMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 426.97, ALogP 5.64, HBA 5, HBD 0, PSA 34.47, QED 0.51
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIKey: ATICEAYKVFZDBK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 781.52, ALogP 9.87, HBA 5, HBD 1, PSA 83.91, QED 0.14
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1O
InChIKey: YHYMRUYFZKGUMS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.52, ALogP 5.93, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): COc1cc(OCCNc2ccncc2)cc(S(=O)(=O)c2ccccc2)c1
InChIKey: JFYFVXAEDOKQHE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.46, ALogP 3.41, HBA 6, HBD 1, PSA 77.52, QED 0.6
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(OC)c3CC[C@@H]21
InChIKey: ZRAGXRIXRXDXCR-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=O)C1=CCCC2CCC1N2
InChIKey: SGNXVBOIDPPRJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 165.24, ALogP 1.42, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Clc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIKey: VBTGJRLNPIVUSE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 262.78, ALogP 3.75, HBA 1, HBD 2, PSA 27.82, QED 0.87
Compound (SMILES): CCCCc1nc2ccc(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IQDYDCPHNKGCIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.55, ALogP 4.64, HBA 7, HBD 1, PSA 98.58, QED 0.36
Compound (SMILES): COC(=O)C(CCNC(=O)c1ccccc1C(=O)O)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIKey: YRLJYLHQSJYDKP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 813.56, ALogP 9.79, HBA 6, HBD 2, PSA 101.93, QED 0.12
Compound (SMILES): Oc1cc2c3c(c1O)CC[C@@H]3CNC[C@@H]2c1ccccc1
InChIKey: XLHXRZHPZSBATD-IUODEOHRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 281.36, ALogP 2.86, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against Dopamine receptor D1 in rat radioligand
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): CCCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: VUKJBNUKLLGULS-DZGCQCFKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1cccc(-c2ccc(OC(Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: NPKPHYMPJDGINZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 543.54, ALogP 8.08, HBA 4, HBD 1, PSA 72.56, QED 0.21
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1N
InChIKey: UBEPTLIFCNGLBL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.54, ALogP 5.8, HBA 3, HBD 2, PSA 59.14, QED 0.46
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1cccc(O)c1
InChIKey: DXTUGHXKISDKJP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 355.52, ALogP 5.93, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N(CCOc1cccc(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)c1ccncc1
InChIKey: WETHBOHPQYGWRR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 609.73, ALogP 5.49, HBA 8, HBD 0, PSA 123.18, QED 0.23
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(C(=O)c5ccccc5)oc5ccccc45)cc3)cc2C2CCCC2)cc1O
InChIKey: PCUPDWBBPRVNPZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 658.73, ALogP 8.83, HBA 7, HBD 2, PSA 131.11, QED 0.12
Compound (SMILES): Cc1sc(Cc2ccccc2)c(-c2ccc(-c3ccc(OS(=O)(=O)c4ccc(C(=O)O)c(O)c4)cc3)cc2)c1C
InChIKey: MRBQIVGEXITXHT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 570.69, ALogP 7.46, HBA 6, HBD 2, PSA 100.9, QED 0.19
Compound (SMILES): CN(C)Cc1ccc2n1-c1ccccc1SC2
InChIKey: WGRUUBKCTBBTLU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 244.36, ALogP 3.14, HBA 3, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): O=C1CC[C@H]2[C@H](c3ccccc3)Sc3ccccc3N12
InChIKey: AINFAFQBIKAVTG-YOEHRIQHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 281.38, ALogP 4.03, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(=O)OC1(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
InChIKey: XKYTWYHHWUGWBX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.85, ALogP 5, HBA 4, HBD 0, PSA 31.23, QED 0.61
Compound (SMILES): COc1ccc(C2(OC(C)=O)Sc3ccccc3-n3cccc32)cc1
InChIKey: JPKWROHZSHVEFV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.43, ALogP 4.36, HBA 5, HBD 0, PSA 40.46, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)cc(-c3ccc(OC)cc3)c2OCC(=O)O)cc1
InChIKey: MXPGUEIHEJPIBY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 662.81, ALogP 10.64, HBA 5, HBD 1, PSA 64.99, QED 0.15
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)cc(Br)c2OCC(=O)O)c(OC)c1
InChIKey: KJYMPAGIGIWZEW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 665.61, ALogP 9.74, HBA 5, HBD 1, PSA 64.99, QED 0.16
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)cc(Br)c2OCC(=O)O)c1
InChIKey: HQALDKFFRYFTKP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 635.58, ALogP 9.73, HBA 4, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)cc(Br)c2OCC(=O)O)cc1
InChIKey: PEGJJUMNONDEID-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 635.58, ALogP 9.73, HBA 4, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)cc2)cc1O
InChIKey: IEIZBRGUHHPABP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 592.69, ALogP 8, HBA 6, HBD 2, PSA 100.9, QED 0.17
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2C2CCCC2)cc1O
InChIKey: HMKCTLQYWFHDFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 644.75, ALogP 9.19, HBA 6, HBD 2, PSA 114.04, QED 0.15
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2[N+](=O)[O-])cc1O
InChIKey: AJLYQTQBCUMMEM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 621.62, ALogP 7.44, HBA 8, HBD 2, PSA 157.18, QED 0.1
Compound (SMILES): Cc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc(C)c1OS(=O)(=O)c1ccc(C(=O)O)c(O)c1
InChIKey: RNUVXRDJUNQSPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 604.68, ALogP 8.15, HBA 6, HBD 2, PSA 114.04, QED 0.17
Compound (SMILES): CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(=O)O
InChIKey: DJIMYYWAZIOWRD-KZLJYQGOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Beta-Lactamase inhibitory activity against represent active class C (P99) serine enzyme
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 231.27, ALogP -0.26, HBA 4, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2ccccc2)C1=O
InChIKey: XIZKBLOQIYNJNN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 524.62, ALogP 3.43, HBA 5, HBD 2, PSA 107.94, QED 0.4
Compound (SMILES): COc1ccc([C@@H]2Sc3ccc(C(F)(F)F)cc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1
InChIKey: CHQAHVVWAOKDEA-ZEQRLZLVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.55, ALogP 6.02, HBA 6, HBD 0, PSA 43.7, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccc(F)cc1
InChIKey: RWMQCTJUJZAHDI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 387.44, ALogP 3.51, HBA 5, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cccc(OCCNc2ccncc2)c1
InChIKey: FWIOVABIUXBCRZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 354.43, ALogP 3.41, HBA 5, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1
InChIKey: NCKODDSPIOCWLK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 611.21, ALogP 7.99, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2cc(Br)c(O)c(Br)c2)cc1
InChIKey: UGCIHMSPBNTSDQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 553.17, ALogP 8.23, HBA 3, HBD 1, PSA 46.26, QED 0.28
Compound (SMILES): Brc1ccc2[nH]cc(CC3CCNCC3)c2c1
InChIKey: BYKSCLVBTLQLDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.21, ALogP 3.47, HBA 1, HBD 2, PSA 27.82, QED 0.87
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CO
InChIKey: CRDAMVZIKSXKFV-YFVJMOTDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 222.37, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C=CC(C)(O)CCC=C(C)C
InChIKey: CDOSHBSSFJOMGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 154.25, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): C=CC(C)(O)CC/C=C(\C)CCC=C(C)C
InChIKey: FQTLCLSUCSAZDY-SDNWHVSQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 222.37, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): COc1ccc([C@@H]2Sc3c(Cl)cccc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1
InChIKey: FCWZZAMGWBLKIS-GOTSBHOMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457, ALogP 5.65, HBA 6, HBD 0, PSA 43.7, QED 0.46
Compound (SMILES): Cc1ccc2nc(-c3ccc(-c4ccccc4C(=O)O)cc3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: YBXPALHPXUXCNA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 590.64, ALogP 6.63, HBA 7, HBD 2, PSA 126.65, QED 0.21
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(-c2nc3ccccc3c(=O)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIKey: GKOCSEXCXNCOLH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 576.62, ALogP 6.32, HBA 7, HBD 2, PSA 126.65, QED 0.23
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: ASEDQXVCNPLEIO-DZGCQCFKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCCCO
InChIKey: GLDOVTGHNKAZLK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 270.5, ALogP 6.24, HBA 1, HBD 1, PSA 20.23, QED 0.33
Compound (SMILES): CCCOc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: GOYCSHYIDOQMRL-MBABXSBOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.92, ALogP 4.86, HBA 3, HBD 3, PSA 57.28, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1c2ccc(CN(C)C)n2-c2cc(C(F)(F)F)ccc2S[C@H]1c1ccccc1
InChIKey: GNENXOHUEGOGNT-GOTSBHOMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.52, ALogP 6.01, HBA 5, HBD 0, PSA 34.47, QED 0.45
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1
InChIKey: SNGKMEGHOVULOS-ZEQRLZLVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.55, ALogP 5, HBA 6, HBD 0, PSA 43.7, QED 0.54
Compound (SMILES): CC(=O)O[C@H]1c2ccc(CN(C)C)n2-c2ccccc2S[C@H]1c1ccccc1
InChIKey: KCEKMNJYZIZWOQ-GOTSBHOMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.52, ALogP 4.99, HBA 5, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(C(=O)c5ccccc5)oc5ccccc45)cc3)cc2[N+](=O)[O-])cc1O
InChIKey: UQJPBVUGPXQKFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 635.61, ALogP 7.08, HBA 9, HBD 2, PSA 174.25, QED 0.07
Compound (SMILES): O=C(O)CCCOc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIKey: XERQWFRHXJCYBZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 557.51, ALogP 8.83, HBA 3, HBD 1, PSA 46.53, QED 0.18
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1
InChIKey: XPINZAYSUKBJNK-OAHLLOKOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity against human glucagon receptor was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.49, ALogP 6.14, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): CCCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIKey: ANSBSVSYIULXCZ-LSDHHAIUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 215.34, ALogP 3.2, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@@H]1[C@H]2CCN1CC1CC1
InChIKey: DSBCJIBAHMOGIR-GOEBONIOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C=CCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIKey: KJAVUVIRTPBAPJ-LSDHHAIUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 213.32, ALogP 2.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): COc1cc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2OCC(=O)O)cc(OC)c1OC
InChIKey: CHIIJWJJKBQFAG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 616.74, ALogP 8.98, HBA 6, HBD 1, PSA 74.22, QED 0.16
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2OCC(=O)O)c1OC
InChIKey: KDPLJACDNJPAMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 586.71, ALogP 8.97, HBA 5, HBD 1, PSA 64.99, QED 0.17
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2OCC(=O)O)cc1
InChIKey: IECOACXLYKLKOY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 570.71, ALogP 9.36, HBA 4, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)ccc2OCC(=O)O)cc1
InChIKey: MNJBJDGVXBRPRB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 556.68, ALogP 8.97, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2)ccc1O
InChIKey: AWKBGZZJBRFEPL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.63, ALogP 7.53, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2)cc1O
InChIKey: BISCPLGZMDTIGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 576.63, ALogP 7.53, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2)c1
InChIKey: XZTCSPCLXQWUCU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 560.63, ALogP 7.82, HBA 5, HBD 1, PSA 93.81, QED 0.19
Compound (SMILES): OC(CNCCc1c[nH]c2ccccc12)c1cccc(Cl)c1
InChIKey: DATMWMOSAVTPED-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against human Beta-3 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing Beta-3 adrenergic receptor
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 314.82, ALogP 3.69, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CCC2CCNCC2)cc1
InChIKey: CVODZCQCPAYFCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 304.44, ALogP 4.77, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CCCCc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZREXRHAEDHFVCA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.06, ALogP 6.95, HBA 6, HBD 1, PSA 89.35, QED 0.22
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1cccc(OC)c1
InChIKey: YXNKGSVXMGLJSF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 369.55, ALogP 6.23, HBA 3, HBD 1, PSA 42.35, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(OCCN(C(=O)OC(C)(C)C)c3ccncc3)c2)cc1
InChIKey: CFLPGOJWIRXDHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 483.59, ALogP 5.01, HBA 6, HBD 1, PSA 97.83, QED 0.48
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: QZTWUDDGLIDXSE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit wild type expressed in recombinant baculovirus
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.31, ALogP 4.19, HBA 2, HBD 2, PSA 48.91, QED 0.5
Compound (SMILES): C=CCN1CC[C@@H]2c3ccccc3CC[C@H]21
InChIKey: KJAVUVIRTPBAPJ-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 213.32, ALogP 2.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Nc1ccc(O)c(C(=O)O)c1
InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.41
Compound (SMILES): CCOc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: JIQLFJFMURQOMY-PKDNWHCCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 372.9, ALogP 4.47, HBA 3, HBD 3, PSA 57.28, QED 0.55
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1-c1ccccc1
InChIKey: DUKPJMRESMYJTQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.66, ALogP 8.96, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Cl)cc(OCCNc2ccncc2)c1
InChIKey: VYUKYNPBLSNHKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.88, ALogP 4.06, HBA 5, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): CC(C)=Cc1c(C(C)C)nc(C(C)C)c(O)c1-c1ccc(F)cc1
InChIKey: DFGRXPRXTSQJST-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 327.44, ALogP 6.26, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): C=CCN1CC[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: NLAWPJROLJRPAW-CHWSQXEVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for the binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against RAR-alpha receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(C)=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: XYIWGTYPSQVWKX-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR alpha
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.51, ALogP 6.58, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cccc4cc(C(=O)O)ccc34)ccc21
InChIKey: LVGJDYIUOCHZQN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR alpha
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.48, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CS)[C@H]2S1(=O)=O
InChIKey: MQNFPHMTROMTJB-KZLJYQGOSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Beta-Lactamase inhibitory activity against representative class A (TEM-1) serine enzyme
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 279.34, ALogP -0.64, HBA 5, HBD 2, PSA 91.75, QED 0.52
Compound (SMILES): CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(=O)O
InChIKey: RHBQBGRVEOOJQL-KZLJYQGOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Beta-Lactamase inhibitory activity against represent active class C (P99) serine enzyme
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 247.34, ALogP 0.68, HBA 4, HBD 2, PSA 57.61, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(OCCNc3ccncc3)c2)cc1
InChIKey: WTDBGQCTELVKAY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.47, ALogP 3.68, HBA 5, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): COc1ccc2c(CC(C)NCC(O)c3cccc(Cl)c3)c[nH]c2c1
InChIKey: AIYBKTHGVJGOBK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZYYSNXPYCJHCLL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 536.64, ALogP 5.16, HBA 7, HBD 3, PSA 130.48, QED 0.24
Compound (SMILES): CCCCc1nc2ccc(N(C)C(=O)OCc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZEBMZWJEQNVROC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 599.7, ALogP 6.41, HBA 8, HBD 1, PSA 118.89, QED 0.19
Compound (SMILES): CCCCc1nc2ccc(NC(=O)OCc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WLPWGOVJFFDCBF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 585.67, ALogP 6.38, HBA 8, HBD 2, PSA 127.68, QED 0.19
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: ZSDPRWXPTKBTKU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 593.51, ALogP 4.74, HBA 5, HBD 2, PSA 107.94, QED 0.34
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2cccc(Cl)c2)C1=O
InChIKey: IMXOBOWYUGVXFF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.07, ALogP 4.08, HBA 5, HBD 2, PSA 107.94, QED 0.37
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1F
InChIKey: IZZSDYIPJIJXCV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 375.5, ALogP 6.5, HBA 2, HBD 1, PSA 33.12, QED 0.53
Compound (SMILES): CC(Cc1c[nH]c2c(O)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: SAKZWBFZCQWUSG-ZJFPTPTDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 344.84, ALogP 3.78, HBA 3, HBD 4, PSA 68.28, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2cccc(OCCNc3ccncc3)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HCOGBTBBUQFXHI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 537.66, ALogP 4.77, HBA 7, HBD 1, PSA 105.67, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N(CCOc1cccc(NS(=O)(=O)c2ccccc2)c1)c1ccncc1
InChIKey: VWFMDHVHOZARLY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 469.56, ALogP 4.7, HBA 6, HBD 1, PSA 97.83, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc2c(c1)-n1cccc1C(c1ccccc1)(c1ccccc1)S2
InChIKey: LUNBJPOQNBTMJW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 407.46, ALogP 6.89, HBA 2, HBD 0, PSA 4.93, QED 0.35
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2)cc1
InChIKey: BKDAKVUORDCYCP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 560.63, ALogP 7.82, HBA 5, HBD 1, PSA 93.81, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCO
InChIKey: BXWNKGSJHAJOGX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 242.45, ALogP 5.46, HBA 1, HBD 1, PSA 20.23, QED 0.4
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-BFUOFWGJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CN(C(=O)Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SDDBZVPPXOIBKA-VUGWUCEWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]- HO-LVA from human Vasopressin V1a receptor in membranes of CHO cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1127.27
Compound (SMILES): CCCCc1nc2ccc(-c3ccccn3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VYVSVTRRYTZNOC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.61, ALogP 5.7, HBA 7, HBD 1, PSA 102.24, QED 0.28
Compound (SMILES): CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1
InChIKey: YBOUCZGJCOEWPA-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.29, ALogP 4.73, HBA 2, HBD 3, PSA 48.05, QED 0.59
Compound (SMILES): CCCc1ccc(OC(C)c2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIKey: IVYWSSLSZIOHAO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was tested in vitro for its inhibitory activity against human 5Alpha-R1 expressed as potency.
Measurement: Potency = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.58, ALogP 6.83, HBA 4, HBD 1, PSA 68.53, QED 0.24
Compound (SMILES): CC(C)Cc1ccc([C@@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
InChIKey: SMSOYFGWXDACGL-JOCHJYFZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 483.61, ALogP 7.08, HBA 4, HBD 1, PSA 68.53, QED 0.23
Compound (SMILES): CC1(C)OC(S)=Nc2c(F)cc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: YLRADUODZWLKHG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.36, ALogP 4.69, HBA 3, HBD 1, PSA 45.38, QED 0.77
Compound (SMILES): CN(C)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WLUJISQNPCWVHU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 531.5, ALogP 6.93, HBA 3, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): CSC1(c2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: NSBWXYHBSQPROW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 268.34, ALogP 3.32, HBA 3, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): COc1c(C)c(C)c(O)c(C)c1CN(C)CCOc1cc(C)c(O)cc1C(C)C
InChIKey: VXLRYJNESHCVDX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 401.55, ALogP 4.97, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): C=Cc1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIKey: WKXSXFYQPCWZOS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 263.79, ALogP 4.19, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(cccc3OCC)C2)NC1=O
InChIKey: GSUZBZFCZVNPJK-CGCPGLDKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1033.24
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3cc(Cl)ccc3C2)NC1=O
InChIKey: SSEWJVQLCXCPEC-MVZZTEKNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1023.64
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(c2)C(C)(C)OC(S)=N3)c1
InChIKey: PJOQVYGNJMPLKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 317.39, ALogP 4.68, HBA 3, HBD 1, PSA 30.82, QED 0.82