lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2ccc(C)cc21
InChIKey: AKXDFTZIFCOQRI-BMLDQOIQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 537.68, ALogP 2.96, HBA 8, HBD 1, PSA 82.03, QED 0.43
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: IQVYMFJNYQXJOK-IQGIQZAKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 541.65, ALogP 2.79, HBA 8, HBD 1, PSA 82.03, QED 0.43
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2cc(F)ccc21
InChIKey: JPKATIOZENPZLJ-IQGIQZAKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 541.65, ALogP 2.79, HBA 8, HBD 1, PSA 82.03, QED 0.43
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: SHCMYTDRHCNKAK-IQGIQZAKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 558.1, ALogP 3.3, HBA 8, HBD 1, PSA 82.03, QED 0.41
Compound (SMILES): CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: IGABLYFTJUACKT-JIBXFAECSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 425.49, ALogP 1.3, HBA 6, HBD 2, PSA 74.57, QED 0.66
Compound (SMILES): CN(C)CCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2cc(F)ccc21
InChIKey: HIVWAJJNTIWRRK-JIBXFAECSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 425.49, ALogP 1.3, HBA 6, HBD 2, PSA 74.57, QED 0.66
Compound (SMILES): CN(C)CCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C1\C(=O)Nc2ccccc21
InChIKey: DYQUPEWWEWCFBW-PCZWAXSUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 435.51, ALogP 1.18, HBA 7, HBD 1, PSA 72.8, QED 0.67
Compound (SMILES): O=c1c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3
InChIKey: UCAFJBSQKXVPDX-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Transactivation of XBP1 in rat IEC-6 cells after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.32, ALogP 2.68, HBA 6, HBD 0, PSA 58.92, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1Sc1ccnc2ccsc12
InChIKey: MPOSSAPNRISKFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.49, ALogP 6.09, HBA 4, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2Sc2ccnc3ccsc23)cc1
InChIKey: CNSQLLWBQBAQNW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.52, ALogP 6.1, HBA 5, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Sc2ccnc3ccsc23)cc1
InChIKey: NHDAFIBNBBHXMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.5, ALogP 5.96, HBA 5, HBD 2, PSA 77.81, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(Sc2ccnc3ccsc23)c1
InChIKey: RGIKRIGEPSHLNQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 377.49, ALogP 6.09, HBA 4, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(Sc3ccnc4ccsc34)c2)cc1
InChIKey: NGHGYPCJAAGRCQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 407.52, ALogP 6.1, HBA 5, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2cccc(Sc3ccnc4ccsc34)c2)cc1
InChIKey: ZPKRIZUYQIJMOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 402.5, ALogP 5.96, HBA 5, HBD 2, PSA 77.81, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(Sc2ccnc3ccsc23)c1
InChIKey: UGMXDMWWJXSSGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 395.48, ALogP 6.23, HBA 4, HBD 2, PSA 54.02, QED 0.43
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc(Sc2ccnc3ccsc23)c1
InChIKey: SSQLIQOBMJQSDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 395.48, ALogP 6.23, HBA 4, HBD 2, PSA 54.02, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(Sc3ccnc4ccsc34)c2)c1
InChIKey: YJOJUMZZICUZST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.52, ALogP 6.4, HBA 4, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Sc2ccnc3ccsc23)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: BXMZUHOEKLJOCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.49, ALogP 7.11, HBA 4, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Sc2ccnc3ccsc23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: FQGCJHOIXCBVDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.94, ALogP 7.76, HBA 4, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Sc2ccnc3ccsc23)cc1
InChIKey: DBDMSXRMLWJEGW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 377.49, ALogP 6.09, HBA 4, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): CCN(CC)CCCn1c(=O)/c(=C/c2ccc(O)cc2)s/c1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: PENOWFUWZBTBBO-MRAJOONFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry
Measurement: Ki > 2230 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 484.02, ALogP 2.98, HBA 6, HBD 2, PSA 74.57, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC[C@@H]1NCC2.Cl
InChIKey: XWBKXOKNZUEJGP-BTVWAASQSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]-diprenorphine from zebrafish mu opioid receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 35280 nM (pChEMBL 4.449999809265137)
Descriptors: MW 183.25, ALogP 0.94, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(Cc1ccccc1)CC2.Cl
InChIKey: VPZAYZXEJGXYRF-UDHFTORSSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]-diprenorphine from zebrafish mu opioid receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 36980 nM (pChEMBL 4.429999828338623)
Descriptors: MW 273.38, ALogP 2.85, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cl.O=C(Oc1ccccc1)[C@@H]1[C@H]2CCC[C@@H]1NCC2
InChIKey: ARRURUNIWNVUDW-CCMUJUARSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]-diprenorphine from zebrafish mu opioid receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 245.32, ALogP 2.37, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(CCc1ccccc1)CC2.Cl
InChIKey: DEAQOMPHYCZTAC-UATJXVQHSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]-diprenorphine from zebrafish mu opioid receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 287.4, ALogP 2.89, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.O=C(Oc1cccc(O)c1)[C@@H]1[C@H]2CCC[C@@H]1NCC2
InChIKey: SKMJFZXAYXUNJS-VNXSMUKSSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]-diprenorphine from zebrafish mu opioid receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 261.32, ALogP 2.08, HBA 4, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): Cl.O=C(Oc1ccc(O)cc1)[C@@H]1[C@H]2CCC[C@@H]1NCC2
InChIKey: KWCMRSPURUALIJ-VNXSMUKSSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]-diprenorphine from zebrafish mu opioid receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.32, ALogP 2.08, HBA 4, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H]2CCC[C@@H]1NCC2.Cl
InChIKey: UKTLAXPYWJKDME-AQKOQMCZSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]-diprenorphine from zebrafish mu opioid receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 78020 nM (pChEMBL 4.110000133514404)
Descriptors: MW 330.43, ALogP 1.67, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC[C@H]1N(C(=O)[C@@H](N)Cc1ccccc1)CC2.Cl
InChIKey: NZKZGMDKMPJZMC-MUNKTVQGSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]-diprenorphine from zebrafish mu opioid receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 75780 nM (pChEMBL 4.119999885559082)
Descriptors: MW 330.43, ALogP 1.75, HBA 4, HBD 1, PSA 72.63, QED 0.85
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(C(=O)OC)cc2)c2ccccc2c1=O
InChIKey: HCEVEMLGIAWQMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated for 30 mins followed by 3xFLAG-tagged LEDGF/p75 addition measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 3.01, HBA 6, HBD 0, PSA 74.6, QED 0.65
Compound (SMILES): Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)ccc3sc(C)cc23)cc1
InChIKey: VGWHCZBSMSKERK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated for 30 mins followed by 3xFLAG-tagged LEDGF/p75 addition measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 368.5, ALogP 6.13, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): O=c1oc2cc(OP(=S)(Cl)Oc3ccc4c5c(c(=O)oc4c3)CCC5)ccc2c2c1CCC2
InChIKey: GXGDGFQIMAUXJJ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 33780 nM (pChEMBL 4.46999979019165)
Descriptors: MW 500.9, ALogP 5.8, HBA 7, HBD 0, PSA 78.88, QED 0.26
Compound (SMILES): O=c1oc2cc(OP(=S)(Cl)Oc3ccc4c5c(c(=O)oc4c3)CCCC5)ccc2c2c1CCCC2
InChIKey: TVPMRXYCVFOGEI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 528.95, ALogP 6.58, HBA 7, HBD 0, PSA 78.88, QED 0.22
Compound (SMILES): O=c1oc2cc(OP(=S)(Cl)Oc3ccc4c5c(c(=O)oc4c3)CCCCC5)ccc2c2c1CCCCC2
InChIKey: ZUIOXZDQJGCTOO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 557, ALogP 7.36, HBA 7, HBD 0, PSA 78.88, QED 0.15
Compound (SMILES): COP(=S)(Oc1ccc2c3c(c(=O)oc2c1)CCC3)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: DRHDMYRBRAWWQC-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 75020 nM (pChEMBL 4.119999885559082)
Descriptors: MW 496.48, ALogP 5.21, HBA 8, HBD 0, PSA 88.11, QED 0.28
Compound (SMILES): COP(=S)(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: XSCLKBJXLBSXHO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 524.53, ALogP 5.99, HBA 8, HBD 0, PSA 88.11, QED 0.23
Compound (SMILES): COP(=S)(Oc1ccc2c3c(c(=O)oc2c1)CCCCC3)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: BUGGGTGOKAHMSO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 552.59, ALogP 6.77, HBA 8, HBD 0, PSA 88.11, QED 0.15
Compound (SMILES): O=c1oc2cc(OP(O)(=S)Oc3ccc4c5c(c(=O)oc4c3)CCC5)ccc2c2c1CCC2
InChIKey: OTPCSROHDIRSSV-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 26940 nM (pChEMBL 4.570000171661377)
Descriptors: MW 482.45, ALogP 4.55, HBA 7, HBD 1, PSA 99.11, QED 0.33
Compound (SMILES): CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: YWFOHQFLGQVFIB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha/p85alpha (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.69, ALogP 4.77, HBA 8, HBD 3, PSA 125.55, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Sc3ccnc4ccsc34)cc2)cc1
InChIKey: ZMFAPJSRMGVMHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 407.52, ALogP 6.1, HBA 5, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(Sc3ccnc4ccsc34)cc2)cc1
InChIKey: DLRPGHPILCSDEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 402.5, ALogP 5.96, HBA 5, HBD 2, PSA 77.81, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Sc2ccnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: JNVNQHRESUUXEI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 445.49, ALogP 7.11, HBA 4, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Sc2ccnc3ccsc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: GKPQWCFGTQTQKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Tyr1 peptide as substrate after 1 hr by FRET-based assay in presence of 10 uM ATP
Measurement: IC50 = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 479.94, ALogP 7.76, HBA 4, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(-c2ccccc2)c1
InChIKey: CLPULQHKORXKMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.31, ALogP 2.49, HBA 6, HBD 1, PSA 102.95, QED 0.57
Compound (SMILES): O=c1oc2cc(OP(O)(=S)Oc3ccc4c5c(c(=O)oc4c3)CCCC5)ccc2c2c1CCCC2
InChIKey: UJEJIRXLXIFOMS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 510.5, ALogP 5.33, HBA 7, HBD 1, PSA 99.11, QED 0.29
Compound (SMILES): O=c1oc2cc(OP(O)(=S)Oc3ccc4c5c(c(=O)oc4c3)CCCCC5)ccc2c2c1CCCCC2
InChIKey: ZNXWECZFTATTCE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 538.56, ALogP 6.11, HBA 7, HBD 1, PSA 99.11, QED 0.19
Compound (SMILES): NP(=S)(Oc1ccc2c3c(c(=O)oc2c1)CCC3)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: POZBEOQZBHHEOX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 74330 nM (pChEMBL 4.130000114440918)
Descriptors: MW 481.47, ALogP 4.52, HBA 7, HBD 1, PSA 104.9, QED 0.34
Compound (SMILES): NP(=S)(Oc1ccc2c3c(c(=O)oc2c1)CCCCC3)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: FKARXHSGWPVUHP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 88830 nM (pChEMBL 4.050000190734863)
Descriptors: MW 537.57, ALogP 6.08, HBA 7, HBD 1, PSA 104.9, QED 0.19
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)OC(O)C1=C2CCC1
InChIKey: IPUAQBQIDMBKAW-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS using NPS as substrate after 15 mins by microplate reader analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 283.3, ALogP 0.92, HBA 5, HBD 2, PSA 98.85, QED 0.84
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)OC(O)C1=C2CCCCC1
InChIKey: VRKYKSBEIMICLX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta STS
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.36, ALogP 1.7, HBA 5, HBD 2, PSA 98.85, QED 0.87
Compound (SMILES): CC(C)N(C(=O)C1=CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C)C(C)C
InChIKey: OCJKMKKDAMUFAY-APDHKMKFSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human STS transfected in CHO cells using MUS as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.64, ALogP 4.31, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): CCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]
InChIKey: UNVHHSPJGPPARY-RSAXXLAASA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 233.38, ALogP 2.93, HBA 1, HBD 0, PSA 7.12, QED 0.56
Compound (SMILES): CCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]
InChIKey: UGYSLEQOHJFTKU-NTISSMGPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 4712 nM (pChEMBL 5.329999923706055)
Descriptors: MW 247.41, ALogP 3.32, HBA 1, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: RMUPCYORZHHTBX-ZAPAOSNUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.58, ALogP 3.6, HBA 4, HBD 2, PSA 48.61, QED 0.49
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: BNPZQIJALSSGBJ-MRUATQDUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.61, ALogP 3.99, HBA 4, HBD 2, PSA 48.61, QED 0.45
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: GTIPANYRNCQASG-ARHHNASGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 480.72, ALogP 5.55, HBA 4, HBD 2, PSA 48.61, QED 0.27
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: ZBYQPTKAJYPXPW-VBZSYHMBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.77, ALogP 6.33, HBA 4, HBD 2, PSA 48.61, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: VRWIMNXQXLLYDR-VABKMULXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured for 10 mins by fluorescence assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 529.59, ALogP 1.41, HBA 8, HBD 5, PSA 163.29, QED 0.24
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: HZASFOJVNSQXLC-VABKMULXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate measured for 10 mins by fluorescence assay
Measurement: Ki = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 513.59, ALogP 1.71, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): CCC(=O)NCC1CCc2c(cccc2OC)N1
InChIKey: QGXRPLHELMEDTK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 248.33, ALogP 1.95, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): CCC(=O)NCC1CCc2ccccc2N1
InChIKey: LNNXOIQESMKYBZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 218.3, ALogP 1.94, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCNC(=O)NCC1CCc2c(cccc2OC)N1
InChIKey: QFOWUHLPMWFVDJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 263.34, ALogP 1.74, HBA 3, HBD 3, PSA 62.39, QED 0.78
Compound (SMILES): CCNC(=O)NCC1CCc2ccccc2N1
InChIKey: CUFZOOSJZNTBPQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 233.31, ALogP 1.73, HBA 2, HBD 3, PSA 53.16, QED 0.74
Compound (SMILES): CCNC(=S)NCC1CCc2c(cccc2OC)N1
InChIKey: WYVZXVQHHZOFGT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.41, ALogP 1.91, HBA 3, HBD 3, PSA 45.32, QED 0.73
Compound (SMILES): CCNC(=S)NCC1CCc2ccccc2N1
InChIKey: KMWIKPIHIUYDEI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 249.38, ALogP 1.9, HBA 2, HBD 3, PSA 36.09, QED 0.72
Compound (SMILES): CCNC(=O)NCC1CCc2c(OC)cccc2N1C
InChIKey: HGBBTKCUGJXNJP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.37, ALogP 1.77, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CCNC(=O)NCC1CCc2ccccc2N1C
InChIKey: GROVGDFLIKUQFO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 247.34, ALogP 1.76, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCNC(=O)NCC1CCc2c(OC)cccc2N1Cc1ccccc1
InChIKey: BIRNOEALVWVAKS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 353.47, ALogP 3.34, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): CCC(=O)NCC1CCc2c(OC)cccc2N1Cc1ccccc1
InChIKey: VLPGTHUDTCBGRU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor assessed as inhibition constant
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 338.45, ALogP 3.54, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCC(=O)NCC1CCc2cc(OC)ccc2N1Cc1ccccc1
InChIKey: FSEJSMBLNHLXAI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 338.45, ALogP 3.54, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCC(=O)NCC1CCc2ccc(OC)cc2N1Cc1ccccc1
InChIKey: OJGMZWDPMCTRRL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 338.45, ALogP 3.54, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCC(=O)NCC1CCc2ccccc2N1Cc1ccccc1
InChIKey: RNKJBOOYWLJISH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 308.42, ALogP 3.53, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(=O)NCC1CCc2ccccc2N1Cc1ccccc1
InChIKey: CGEJOVUHOJQGJO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 294.4, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(=O)NC[C@H]1CCc2ccccc2N1Cc1ccccc1
InChIKey: CGEJOVUHOJQGJO-GOSISDBHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 294.4, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(=O)NC[C@@H]1CCc2ccccc2N1Cc1ccccc1
InChIKey: CGEJOVUHOJQGJO-SFHVURJKSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 294.4, ALogP 3.14, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(NCC1CCc2ccccc2N1Cc1ccccc1)C1CC1
InChIKey: CYKKFFKBQHHIOE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor assessed as inhibition constant
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 320.44, ALogP 3.53, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: QATNWRWOYYFNQO-CAOOACKPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.83, ALogP 2.25, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccccc1
InChIKey: GGBHZIZDAKPCPO-CXUHLZMHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.8, ALogP 2.04, HBA 6, HBD 0, PSA 79.93, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: MVCPWLSPXUGHMG-RQZCQDPDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.83, ALogP 2.35, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MMJRDYPVGDJVNB-LZYBPNLTSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.8, ALogP 1.95, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1
InChIKey: OPFFMYGRWXUDIA-RQZCQDPDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.83, ALogP 2.35, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): COc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1
InChIKey: ZNQHETPKCVAICQ-RQZCQDPDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.83, ALogP 2.05, HBA 7, HBD 0, PSA 89.16, QED 0.38
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: OYSNJOXPTBUMBO-DNTJNYDQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.8, ALogP 2.94, HBA 7, HBD 0, PSA 89.16, QED 0.35
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(C#N)c1
InChIKey: SNTZKZOXOUODGP-GIJQJNRQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.81, ALogP 1.91, HBA 7, HBD 0, PSA 103.72, QED 0.39
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(F)c1
InChIKey: XSGJTQUYIHJXDM-CAOOACKPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.79, ALogP 2.18, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OXBZVQIFYTWYEI-LZYBPNLTSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.8, ALogP 1.95, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)cc1
InChIKey: OPDRBXSFNAPNDV-CAOOACKPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.79, ALogP 2.18, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: GYAPNLNBDIIMEC-CNHKJKLMSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.78, ALogP 2.32, HBA 6, HBD 0, PSA 79.93, QED 0.39
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccnc1
InChIKey: TXBODTAZBTZNAK-FRKPEAEDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.79, ALogP 1.43, HBA 7, HBD 0, PSA 92.82, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc[n+]([O-])c1
InChIKey: MCUOKEDQZHNAMS-VIZOYTHASA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.79, ALogP 0.67, HBA 7, HBD 0, PSA 106.87, QED 0.22
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: GIHANMLHNUCTLJ-QGMBQPNBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 442.73, ALogP 3.11, HBA 6, HBD 0, PSA 79.93, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: RBFTYVKFYBZVGB-QGMBQPNBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.84, ALogP 2.04, HBA 7, HBD 1, PSA 117.23, QED 0.39
Compound (SMILES): Cc1ccc(C(N)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: FGOFGEICLGDKQL-UFWORHAWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 1.44, HBA 7, HBD 1, PSA 123.02, QED 0.39
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: AYCKASQUVBKOMD-DJKKODMXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 388.84, ALogP 2.22, HBA 7, HBD 0, PSA 103.72, QED 0.39
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: FXIWPTMYZSNELK-QGMBQPNBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 2.48, HBA 6, HBD 0, PSA 79.93, QED 0.39
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: KLRSZDNRABGRPL-GIJQJNRQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 441.92, ALogP 1.75, HBA 8, HBD 0, PSA 114.07, QED 0.34
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: BQFWZWNBYBXNGJ-REZTVBANSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.25, ALogP 2.6, HBA 8, HBD 0, PSA 123.07, QED 0.27
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: HCEZBQKGULOZLN-CAOOACKPSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 424.83, ALogP 1.95, HBA 9, HBD 0, PSA 132.3, QED 0.26
Compound (SMILES): Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIKey: QZIMFEZMFNJUKH-RQZCQDPDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.41, ALogP 1.91, HBA 8, HBD 0, PSA 123.07, QED 0.37
Compound (SMILES): COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cc1OC
InChIKey: UCRFEDKYGLHWFM-ZMOGYAJESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.53, ALogP 3.28, HBA 10, HBD 0, PSA 141.53, QED 0.2
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3cccnc3)nc12
InChIKey: ZRKHDIABAALLSW-WSDLNYQXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.47, ALogP 2.66, HBA 9, HBD 0, PSA 135.96, QED 0.25
Compound (SMILES): COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cn1
InChIKey: JWTRWPDHWSAJPG-FSJBWODESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.49, ALogP 2.67, HBA 10, HBD 0, PSA 145.19, QED 0.22
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)nc12
InChIKey: NAYMGHBSMQSCDC-GIJQJNRQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.39, ALogP 1.47, HBA 9, HBD 0, PSA 146.86, QED 0.36
Compound (SMILES): COc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIKey: AYLQSRFNFBZNQA-RQZCQDPDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 404.41, ALogP 1.61, HBA 9, HBD 0, PSA 132.3, QED 0.35
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(N(C)C)nc12
InChIKey: GYCFMPYWCHHTMW-VCHYOVAHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 2518 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.45, ALogP 1.67, HBA 9, HBD 0, PSA 126.31, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(N3CCOCC3)nc12
InChIKey: ZDYBKZVALORVSI-UDWIEESQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 6555 nM (pChEMBL 5.179999828338623)
Descriptors: MW 459.49, ALogP 1.44, HBA 10, HBD 0, PSA 135.54, QED 0.31
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cnn2ccc(Cl)nc12
InChIKey: FAWULGGSSGGIAH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 395.83, ALogP 2.12, HBA 7, HBD 1, PSA 119.5, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCc1cnn2ccc(Cl)nc12
InChIKey: TZRFJDYUNMZHNZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.86, ALogP 2.46, HBA 7, HBD 0, PSA 110.71, QED 0.35
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N(C)CCc1cnn2ccc(Cl)nc12
InChIKey: LAZZFPCNZBTRIQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 389.87, ALogP 2.43, HBA 6, HBD 0, PSA 91.36, QED 0.62
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1cc(-c2cnn3ccc(Cl)nc23)cn1
InChIKey: OQOSJDFXPZMLPT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.82, ALogP 2.7, HBA 9, HBD 0, PSA 125.29, QED 0.28