lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cnc2c(CNCC(O)C(O)CO)c[nH]c12
InChIKey: NSEGFCCGYNYXFR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)C[C@@H](O)CO)c[nH]c12
InChIKey: LNNMXGVBXFJDJN-SECBINFHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 282.3, ALogP -1.6, HBA 6, HBD 5, PSA 125.47, QED 0.42
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)CCCO)c[nH]c12
InChIKey: BOASYGQRDPROHE-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of recombinant human N-terminal His6-tagged PNP using inosine as substrate by xanthine oxidase coupled spectrophotometric method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 266.3, ALogP -0.57, HBA 5, HBD 4, PSA 105.24, QED 0.54
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)C[C@H](O)CO)c[nH]c12
InChIKey: LNNMXGVBXFJDJN-VIFPVBQESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 282.3, ALogP -1.6, HBA 6, HBD 5, PSA 125.47, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc3ccccc3c1)N(C(C(=O)NC1CC1)c1ccccc1)CC2
InChIKey: RWSZLMVCERHQGM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.65, ALogP 6.02, HBA 4, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): CCCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(N(C)C)cc1
InChIKey: NVHDYZYBUOGTBZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 515.7, ALogP 5.57, HBA 5, HBD 1, PSA 54.04, QED 0.34
Compound (SMILES): CCCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(F)c(F)c1
InChIKey: XEBPZCFVRSISHA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 522.64, ALogP 6.17, HBA 4, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): CN(Cc1c[nH]c2c(=O)[nH]cnc12)CC(O)CCO
InChIKey: XOFNJPVVVPIKSR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 266.3, ALogP -0.57, HBA 5, HBD 4, PSA 105.24, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(CNCC(CO)C(O)CO)c[nH]c12
InChIKey: MXMZHPBJYLDKFX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 282.3, ALogP -1.7, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): Cl.O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: WESWYMRNZNDGBX-YLCXCWDSSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1ccc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: QGBKZJBVPXFYGH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 329.34, ALogP 3.47, HBA 6, HBD 1, PSA 94.36, QED 0.58
Compound (SMILES): CSc1nc(NCCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: UJWABHNRWWDLKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.96, ALogP 5.32, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(F)cc1
InChIKey: PLGTYHJNZDEORQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 379.89, ALogP 4.49, HBA 6, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(F)cc1
InChIKey: KAENOIXEDCUPLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.92, ALogP 4.88, HBA 6, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): CCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: FVETURAWYVQOMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.96, ALogP 4.76, HBA 6, HBD 0, PSA 46.84, QED 0.32
Compound (SMILES): CCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: YHVIFIIUWUKMLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.96, ALogP 5.13, HBA 6, HBD 1, PSA 55.63, QED 0.31
Compound (SMILES): CCCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: SWKWLDOGKJDBAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 403.98, ALogP 5.52, HBA 6, HBD 1, PSA 55.63, QED 0.21
Compound (SMILES): CCCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: NNKDGXZSBXXCSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.98, ALogP 5.15, HBA 6, HBD 0, PSA 46.84, QED 0.28
Compound (SMILES): CCCSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: PGYXMFATLWTNBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 438, ALogP 5.92, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccc(F)c(F)c1)N(C(C(=O)NCC1CC1)c1ccccc1)CC2
InChIKey: MGTLLLVBSOYCAX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.62, ALogP 5.78, HBA 4, HBD 1, PSA 50.8, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: DKMACHNQISHMDN-RPLLCQBOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]5IBOM from OX2R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.57, ALogP 5.74, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: OFXZJOZJRALMEK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.59, ALogP 4.36, HBA 3, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: XYNNXNVPFFLPEB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.53, ALogP 3.08, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnc2ccccc2c1
InChIKey: PWYGLERUDMYFDC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 644.73, ALogP 6.14, HBA 8, HBD 2, PSA 119.09, QED 0.17
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: FCDNRJDHYPWDHC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 644.73, ALogP 6.14, HBA 8, HBD 2, PSA 119.09, QED 0.17
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnc2ccccc2n1
InChIKey: PFSYTCDBLGSLFB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 645.72, ALogP 5.54, HBA 9, HBD 2, PSA 131.98, QED 0.19
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1
InChIKey: WDTJXSRPRRUIIV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.73, ALogP 6.14, HBA 8, HBD 2, PSA 119.09, QED 0.17
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnc(C)cn1
InChIKey: MMLZVVUSFLUJIM-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.68, ALogP 4.69, HBA 9, HBD 2, PSA 131.98, QED 0.25
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnccn1
InChIKey: XFRXCSTXTDDQQT-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 595.66, ALogP 4.39, HBA 9, HBD 2, PSA 131.98, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cccnc1
InChIKey: PLGXAYFAOKJBKP-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 594.67, ALogP 4.99, HBA 8, HBD 2, PSA 119.09, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnc2ccccc2c1
InChIKey: YMPHEXNZJFTXKP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 616.72, ALogP 6.37, HBA 7, HBD 2, PSA 102.02, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(NC(=O)c4cnc5ccccc5c4)c(OC)c(OC)c3)cc1)CC2
InChIKey: VNOXYKVYYQPXIW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)cc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c1
InChIKey: IDFFNTINIUWLMJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 616.72, ALogP 6.37, HBA 7, HBD 2, PSA 102.02, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5ccccc5c4)c3)cc1)CC2
InChIKey: NCKBFOUPAZMEMD-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.72, ALogP 6.67, HBA 6, HBD 2, PSA 92.79, QED 0.2
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: NVFAURZVYMEWBH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.45, ALogP 4.78, HBA 3, HBD 1, PSA 62.4, QED 0.62
Compound (SMILES): CCCNc1nc(SC)nc2c1cnn2CC(Br)c1ccccc1
InChIKey: OAFUIGWGPWVFHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 406.35, ALogP 4.51, HBA 6, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): CCCCNc1nc(SC)nc2c1cnn2CC(Br)c1ccccc1
InChIKey: IVTIOPHNRPIWQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.38, ALogP 4.9, HBA 6, HBD 1, PSA 55.63, QED 0.24
Compound (SMILES): CCOCCNc1nc(SC)nc2c1cnn2CC(Br)c1ccccc1
InChIKey: CQSUZHXYLJSFSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.38, ALogP 4.13, HBA 7, HBD 1, PSA 64.86, QED 0.24
Compound (SMILES): CSc1nc(N2CCCC2)c2cnn(CC(Br)c3ccccc3)c2n1
InChIKey: XZWVDSXWDSIELQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.36, ALogP 4.28, HBA 6, HBD 0, PSA 46.84, QED 0.35
Compound (SMILES): CSc1nc(N2CCCCC2)c2cnn(CC(Br)c3ccccc3)c2n1
InChIKey: JEVRTPJBMPWIGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 432.39, ALogP 4.67, HBA 6, HBD 0, PSA 46.84, QED 0.33
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: CXSYEHJQXBPDDT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human OX2 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.02, ALogP 3.49, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CCN(Cc1cccc(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: COTCXYOMCAJJEQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor by FLIPR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.1, ALogP 4.37, HBA 7, HBD 0, PSA 92.28, QED 0.34
Compound (SMILES): CCN(Cc1ccn(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: DIQZXLPSIRCTIZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor by FLIPR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.08, ALogP 3.4, HBA 8, HBD 0, PSA 97.21, QED 0.36
Compound (SMILES): CCN(Cc1cc(C)n(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: TZDJMSJKPHUEKP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor by FLIPR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.11, ALogP 3.71, HBA 8, HBD 0, PSA 97.21, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: GWNVDXQDILPJIG-NXOLIXFESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Agonist activity at human CysLT1 receptor
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 625.78, ALogP 2.78, HBA 8, HBD 7, PSA 216.35, QED 0.04
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: GWNVDXQDILPJIG-YKRBYRBKSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of Naf-GlcA uptake (Naf-GlcA: 0.1 uM) in bile canalicular membrane vesicles of Wistar rat
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 625.79, ALogP 2.78, HBA 8, HBD 7, PSA 216.35, QED 0.04
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: OTZRAYGBFWZKMX-FRFVZSDQSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake (E217betaG: 0.055 uM) in membrane vesicles from Mrp2-expressing Sf9 cells
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 439.62, ALogP 4.31, HBA 5, HBD 4, PSA 120.85, QED 0.14
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: INASOKQDNHHMRE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at gal-ERalpha expressed in african green monkey CV1 cells co-expressing MH100 by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.47, ALogP 5.17, HBA 3, HBD 1, PSA 62.4, QED 0.57
Compound (SMILES): O=C(NC1CC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VTPKTMUCIXPGIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.7, ALogP 5.39, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): CN1CCN(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)CC1
InChIKey: FKQPSDBGDPLQAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 509.24, ALogP 4.5, HBA 5, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2[C@H](CNC(=O)c3c(C)nc4sccn34)C[C@@H]3C[C@@H]32)c1
InChIKey: BBILWLLJFSWYFO-QYZOEREBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor by FLIPR
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.64, ALogP 4.48, HBA 7, HBD 1, PSA 79.6, QED 0.45
Compound (SMILES): Cc1cccc(-c2sc(CCCO)nc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)c1
InChIKey: JEAVKGWTICGJLV-VAMGGRTRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor by FLIPR
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 535.7, ALogP 3.95, HBA 8, HBD 2, PSA 99.83, QED 0.36
Compound (SMILES): Cc1cccc(-c2sc(N)nc2C(=O)N2CC[C@H]2CNC(=O)c2c(Cl)nc3sccn23)c1
InChIKey: UPXYLINNYITONY-ZDUSSCGKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor by FLIPR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.01, ALogP 3.71, HBA 8, HBD 2, PSA 105.62, QED 0.45
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@@H](NC(=O)c3c(C)nc4sccn34)C2)c1
InChIKey: IHOWAUFNMUXKFO-GOSISDBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor by FLIPR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.63, ALogP 4.48, HBA 7, HBD 1, PSA 79.6, QED 0.47
Compound (SMILES): CC[C@@]1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant at enzyme-DNA-dNTP tertiary complex state
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): Clc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: GEYFXQNOTPBYPC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.73, ALogP 4.62, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1ccc2nc(-c3cccc(F)c3)sc2c1
InChIKey: CNWQKRDSDVNTGK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 259.31, ALogP 4.11, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc2nc(-c3ccccc3F)sc2c1
InChIKey: PPGLEUILAOUYQO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 259.31, ALogP 4.11, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc2nc(-c3ccc(F)cc3Cl)sc2c1
InChIKey: CABYYOSJFIVJAB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 293.75, ALogP 4.76, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3)sc2c1
InChIKey: IAOQAZIOISGMFF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 275.76, ALogP 4.63, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1ccccn1
InChIKey: FDKSOUXJZSXTHD-NTEUORMPSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 234.33, ALogP 1.46, HBA 3, HBD 2, PSA 49.31, QED 0.36
Compound (SMILES): O=C(NN1CCCCC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: LRGZDKUUAOSQQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 541.22, ALogP 5.58, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): CCc1nc(OC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C)c(C)c1
InChIKey: QNLPHNYLCGQRJK-XSWBTSGESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor by FLIPR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.62, ALogP 4.55, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CCn1nc(C)c2c1CCCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C)c(F)c1
InChIKey: BJEYXQMLWATVMU-RPLLCQBOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor by FLIPR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.6, ALogP 5.21, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CCc1nc(OC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)c(F)c1
InChIKey: KJEQHRBTEUGGOC-LADGPHEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor by FLIPR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.59, ALogP 4.38, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): CCC1(c2ccc(COc3ccccc3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IQCKIMSFZBKREW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51 K103N mutant expressed in Escherichia coli JM109
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.47, ALogP 5.33, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IOZGSYPNQLLINU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51 L100I mutant expressed in Escherichia coli JM109
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.92, ALogP 5.99, HBA 5, HBD 0, PSA 53.35, QED 0.38
Compound (SMILES): CC[C@@]1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IOZGSYPNQLLINU-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K103N mutant at enzyme-DNA-dNTP tertiary complex state
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.92, ALogP 5.99, HBA 5, HBD 0, PSA 53.35, QED 0.38
Compound (SMILES): COc1ccc2nc(-c3ccccc3OCc3ccccc3)sc2c1
InChIKey: MKIQDTJDBXKKGU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.44, ALogP 5.55, HBA 4, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc2nc(-c3cccc(OCc4ccccc4)c3)sc2c1
InChIKey: RTZFESNHUGJJOG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 347.44, ALogP 5.55, HBA 4, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc2nc(-c3ccc(C#N)cc3)sc2c1
InChIKey: ZIKYQHVPEWMFIU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 266.32, ALogP 3.84, HBA 4, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3ccc(OC)cc3s2)cc1
InChIKey: IJPKHBPIYXFMJD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)sc2c1
InChIKey: FBZBVYGYNCRHEM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)sc2c1
InChIKey: LMIFHJSJHRRMRS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 301.37, ALogP 3.99, HBA 5, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): NC(=S)N/N=C\c1c[nH]c2ccccc12
InChIKey: RZOVCYGQNDYSCH-MLPAPPSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 218.29, ALogP 1.33, HBA 2, HBD 3, PSA 66.2, QED 0.4
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1F
InChIKey: YWSZRAHHUHWDDC-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 360.39, ALogP 4.03, HBA 4, HBD 1, PSA 76.11, QED 0.88
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIKey: BANZCZOAIOMHOB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 388.49, ALogP 4.62, HBA 5, HBD 1, PSA 76.11, QED 0.78
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIKey: JYORIGWCMGDEFO-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.42, ALogP 3.9, HBA 5, HBD 1, PSA 85.34, QED 0.88
Compound (SMILES): CNCC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: JTWAWYOTWKLDAO-GFUYWXIVSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium labeled galanin from human recombinant GalR2 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1875.25
Compound (SMILES): CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XODIEYZRWNAUJL-MBNUXEJASA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium labeled galanin from human recombinant GalR2 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 2001.45
Compound (SMILES): CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PSJWDZZPEFDHOW-QSNPNBGOSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium labeled galanin from human recombinant GalR2 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 2029.5
Compound (SMILES): CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MNPLGRICQVXCSX-IUVNOECISA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium labeled galanin from human recombinant GalR2 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 2057.56
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KPRCBTZIVGRZHY-OPDXRYIWSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium labeled galanin from human recombinant GalR2 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 2085.61
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JPTGYQMVTVXYRV-CMDPNKGGSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium labeled galanin from human recombinant GalR2 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 2113.67
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IJKWJUNWQVNEKE-QPWLOKLFSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium labeled galanin from human recombinant GalR2 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2141.72
Compound (SMILES): CNCC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOC)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: MJZZQPFMLULOPB-UJNSRDRFSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium labeled galanin from human recombinant GalR2 receptor by time-resolved fluorescence binding assay
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 2123.53
Compound (SMILES): COc1ccc2nc(-c3cccc(NC(C)=O)c3)sc2c1
InChIKey: NAHRURPJGNWBRP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 298.37, ALogP 3.93, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc2nc(-c3cccc(C)c3)sc2c1
InChIKey: FWSNNNJEXXLSCD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 255.34, ALogP 4.28, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Fc1cccc(-c2nc3ccccc3s2)c1
InChIKey: ZAQTYFFFIZOULO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 229.28, ALogP 4.1, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: AOPZIJQISHFZBN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 241.31, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccccc1-c1nc2ccccc2s1
InChIKey: UAKADWQYPAMUOJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.31, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): C#Cc1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N
InChIKey: BWAXVHRXKFQTBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.42, ALogP 4.12, HBA 6, HBD 2, PSA 99.24, QED 0.44
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: NSOFETGRKBREDS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.85, ALogP 4.79, HBA 6, HBD 2, PSA 99.24, QED 0.44
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2ccccc2)cs1
InChIKey: XDKOSPFALAXPJO-UHFFFAOYSA-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 282.37, ALogP 4.28, HBA 4, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): O=C(Cn1nnc(-c2ccncc2)n1)Nc1ccc2c(c1)CCC2
InChIKey: IAAWEMZTVNQNIH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.36, ALogP 1.86, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: PQDSLWSIZBTHRV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.43, ALogP 3, HBA 6, HBD 2, PSA 95.12, QED 0.62
Compound (SMILES): O=C(CSCc1nc(O)n[nH]1)NCCOc1cccc(Oc2ccccc2)c1
InChIKey: MNYLANCSXOSQBA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.46, ALogP 2.73, HBA 7, HBD 3, PSA 109.36, QED 0.45
Compound (SMILES): COc1cc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccccc2)c(Cl)c(Br)c1O
InChIKey: OHMNTNAGTIOSPP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 487.74, ALogP 4.53, HBA 7, HBD 2, PSA 106.32, QED 0.56
Compound (SMILES): O=C1NC(=O)C(CCc2ccncc2)(c2ccccc2)C(=O)N1
InChIKey: ITQDPSGUKJGOJF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.32, ALogP 1.32, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: WOGBCQGCWMTUEA-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.4, ALogP 3.8, HBA 6, HBD 1, PSA 119.25, QED 0.63