lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCc1ccccc1
InChIKey: IXOXEJHAWDQWOR-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 507.64, ALogP 2.31, HBA 8, HBD 3, PSA 137.05, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cc[nH]n2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: SJNHMMYYJKYOIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.44, ALogP 3.84, HBA 7, HBD 3, PSA 113.41, QED 0.41
Compound (SMILES): CCn1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4c3cnn4-c3ccccc3)c2)n1
InChIKey: HVVPRUIHTAAMRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.5, ALogP 4.34, HBA 8, HBD 2, PSA 102.55, QED 0.41
Compound (SMILES): OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
InChIKey: DOKZLKDGUQWMSX-HKBQPEDESA-N
Target: ADP-ribosylation factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P84077
Assay: Binding affinity to ADP-ribosylation factor 1 expressed HEK293 cells by surface plasmon resonance analysis
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 567.69, ALogP 6.84, HBA 7, HBD 2, PSA 85.09, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)SC1CCN(c2ccccc2)C1=O
InChIKey: QWOMUCNWJXFRMD-HMTLIYDFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 537.64, ALogP 3.88, HBA 6, HBD 4, PSA 132.63, QED 0.35
Compound (SMILES): COC(=O)CSC(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: PTQYBNKZERUBHO-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.52, ALogP 2.25, HBA 7, HBD 4, PSA 138.62, QED 0.39
Compound (SMILES): CC(C)(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: NXTWTUDFHBDVOS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from human ORL1 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.93, ALogP 3.22, HBA 5, HBD 2, PSA 55.39, QED 0.81
Compound (SMILES): COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1
InChIKey: VWNMWKSURFWKAL-HXOBKFHXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activation of human ERG1 isoform 1 expressed in Xenopus laevis oocytes assessed as shifting of voltage dependence of inactivation towards positive potentials by two electrode voltage clamp technique
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 510.51, ALogP 4.7, HBA 5, HBD 1, PSA 79.73, QED 0.28
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCN(CC)CC3)cc2[nH]1
InChIKey: SFAFOFYAVJUENM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.96, ALogP 4.64, HBA 4, HBD 1, PSA 35.16, QED 0.76
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: DSETYSNYVDMLCU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphin from human cloned mu opioid receptor expressed in CHO cell membrane
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.72
Compound (SMILES): CC(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1
InChIKey: SREDJGDTFRKPKG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.91, ALogP 2.83, HBA 5, HBD 2, PSA 55.39, QED 0.81
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1F)[C@@H]1CNCCO1
InChIKey: LHOSACAWSLTLQJ-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 351.81, ALogP 3.6, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1cccc(F)c1)[C@@H]1CNCCO1
InChIKey: SGXWOKUJCWMPJE-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 351.81, ALogP 3.6, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COc1cc(C(F)(F)F)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: OULZYJCJGXXRLZ-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 367.37, ALogP 3.82, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): COc1ccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1
InChIKey: ZCLPMZOFUORDSQ-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2[N+](=O)[O-])c(O)c1
InChIKey: ASCHWJRXPZBPHV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 315.37, ALogP 5.22, HBA 4, HBD 1, PSA 72.6, QED 0.41
Compound (SMILES): CCCCCCc1ccc(Oc2cccc([N+](=O)[O-])c2)c(O)c1
InChIKey: ZPFZCOJDEYCPSH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 315.37, ALogP 5.22, HBA 4, HBD 1, PSA 72.6, QED 0.41
Compound (SMILES): CCCCCCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIKey: NNNQXCYHIVPZRH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 315.37, ALogP 5.22, HBA 4, HBD 1, PSA 72.6, QED 0.41
Compound (SMILES): CCc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: HLISWGJXLDUSNL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 274.37, ALogP 3.55, HBA 5, HBD 0, PSA 42.85, QED 0.69
Compound (SMILES): COc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: OWAGZTXCCQXVNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 276.34, ALogP 2.99, HBA 6, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): CCCCCCc1ccc(Oc2ncccn2)c(OC)c1
InChIKey: UIFANQCPIJLKBV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 286.38, ALogP 4.4, HBA 4, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)c2nc(C(F)(F)F)nc3ccsc23)o1
InChIKey: KPEYZRAWZIFZTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.27, ALogP 3.84, HBA 5, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): O=C(c1nccs1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: FPNFAKZHWWSOET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 315.3, ALogP 3.4, HBA 6, HBD 0, PSA 55.74, QED 0.68
Compound (SMILES): Cc1nc(C(=O)c2cccs2)c2sccc2n1
InChIKey: YXSSKMYRHDMREO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 260.34, ALogP 3.29, HBA 5, HBD 0, PSA 42.85, QED 0.66
Compound (SMILES): Cc1cc(Br)ccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: KURCZEGNWIIBFR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.3, ALogP 5.45, HBA 5, HBD 1, PSA 88.15, QED 0.43
Compound (SMILES): COC(=O)c1c(Cl)ccc(OCC(=O)Nc2ccc(-c3nc4cc(C#N)ccc4o3)cc2)c1C
InChIKey: FHLMKUUQTBPQQY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.89, ALogP 5.13, HBA 7, HBD 1, PSA 114.45, QED 0.38
Compound (SMILES): COc1cccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1
InChIKey: PGJDYGZNXOUYAY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 5.14, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)c5c4CCC5)cc3)nc2c1
InChIKey: INLQHAOEXCPGBE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.89, ALogP 5.53, HBA 5, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(C#N)cc4)cc3)nc2c1
InChIKey: PRCYYRBTKHAZIH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 5, HBA 5, HBD 1, PSA 88.15, QED 0.51
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1
InChIKey: NOAKWFYPYUCBDM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 402.45, ALogP 5.14, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCCCO
InChIKey: FSXUCZCCJCWBKR-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 447.54, ALogP 0.06, HBA 9, HBD 4, PSA 157.28, QED 0.3
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCS(C)(=O)=O
InChIKey: NRRBOPOFYBNOKB-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 481.58, ALogP -0.66, HBA 10, HBD 3, PSA 171.19, QED 0.34
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCc1ccccc1
InChIKey: JRCDISKIVNLMBW-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 479.59, ALogP 1.88, HBA 8, HBD 3, PSA 137.05, QED 0.34
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCc1ccccc1
InChIKey: ZVLDTVIDJSGVPL-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.61, ALogP 1.92, HBA 8, HBD 3, PSA 137.05, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: VMOVZKURWYNTLN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 411.43, ALogP 4.11, HBA 8, HBD 2, PSA 110.76, QED 0.45
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)Nc1ccccc1
InChIKey: TZECMPXWOWIGQL-HXUWFJFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.56, ALogP 2.2, HBA 8, HBD 3, PSA 137.05, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2cccnc2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: JHUCZZPPZZFPIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.46, ALogP 4.51, HBA 7, HBD 2, PSA 97.62, QED 0.43
Compound (SMILES): CCCCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: JLJRXOZNFCRZST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 400.49, ALogP 4.4, HBA 6, HBD 2, PSA 84.73, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NCc2ccccc2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: FMTBYGXVEULISJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 434.5, ALogP 4.8, HBA 6, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CN(Cc3ccccc3)C(=O)N2)c1
InChIKey: PJNQEXSGZMHMGP-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: AJVQSIIGUPEAOP-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.66, ALogP 4.31, HBA 4, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: DNLDGHIHLKXPEZ-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 564.68, ALogP 4.03, HBA 4, HBD 4, PSA 93.7, QED 0.28
Compound (SMILES): CCc1ccccc1NC(=O)CSC(=O)NNC(=O)CCc1c[nH]c2ccccc12
InChIKey: LKCLZOGMQMSPMG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 21797 nM (pChEMBL 4.659999847412109)
Descriptors: MW 424.53, ALogP 3.78, HBA 4, HBD 4, PSA 103.09, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)SCC(=O)N1CCCc2ccccc21
InChIKey: QQAXLXGTQASHIH-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 551.67, ALogP 4.06, HBA 6, HBD 4, PSA 132.63, QED 0.34
Compound (SMILES): CCC(CC)Sc1nc2cc(Cl)c(N3CCNCC3)cc2[nH]1
InChIKey: IREAFUQXIISQHN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 338.91, ALogP 3.91, HBA 4, HBD 2, PSA 43.95, QED 0.81
Compound (SMILES): CCC(CC)Sc1nc2cc(C(C)=O)c(N3CCNCC3)cc2[nH]1
InChIKey: PXVGBSHMLKVJJW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 346.5, ALogP 3.46, HBA 5, HBD 2, PSA 61.02, QED 0.62
Compound (SMILES): CCC(CC)Sc1nc2cc(C#N)c(N3CCNCC3)cc2[nH]1
InChIKey: JFJIYUVKXBSGHF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 329.47, ALogP 3.12, HBA 5, HBD 2, PSA 67.74, QED 0.83
Compound (SMILES): CC(C)(C)[Si](C)(C)ONC(=O)Nc1ccccc1
InChIKey: OCIZUPZXTPYQFC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 266.42
Compound (SMILES): COc1cc(C#N)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: FXNBCHXTTZIOEI-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.38, ALogP 2.68, HBA 5, HBD 1, PSA 63.51, QED 0.92
Compound (SMILES): COc1cc(Br)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: XKQXMBVWEDMNAK-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.27, ALogP 3.57, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): c1ccc([C@@H](Oc2cccc3c2OCC3)[C@H]2CNCCO2)cc1
InChIKey: JTCQOAITNDJYSA-IEBWSBKVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.38, ALogP 2.73, HBA 4, HBD 1, PSA 39.72, QED 0.94
Compound (SMILES): Clc1cccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c1Cl
InChIKey: PPEMPAPSRLGSIO-RDJZCZTQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 338.23, ALogP 4.1, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCCCCCc1ccc(Oc2ncccn2)c(O)c1
InChIKey: CWDKJRBSXCNZHS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 272.35, ALogP 4.1, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): CCCCCCc1ccc(Oc2cnccn2)c(O)c1
InChIKey: DIBZNKWLKFDWAC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 272.35, ALogP 4.1, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): CCCCCCc1ccc(Oc2nc(OC)cc(OC)n2)c(O)c1
InChIKey: YNAUOGCPBHCMDN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis H37RV InhA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 332.4, ALogP 4.11, HBA 6, HBD 1, PSA 73.7, QED 0.7
Compound (SMILES): O=C(c1ccoc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: VMRXZSRMKKHZMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 298.25, ALogP 3.53, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): CCCCCCc1ccc(Oc2cccnc2)c(O)c1
InChIKey: MMFBADBXBVJXTO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 271.36, ALogP 4.7, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): CCCCCCc1ccc(Oc2ccncc2)c(O)c1
InChIKey: YVUSUCCKZBSLJS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 271.36, ALogP 4.7, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): O=C(c1cccs1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: CKBZBVWSVPWPNP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 314.31, ALogP 4, HBA 5, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): O=C(c1ccsc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: DTUSGNXGARIEET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 314.31, ALogP 4, HBA 5, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): O=C(c1ccco1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: JMOAKXAKAJITNV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 298.25, ALogP 3.53, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: PRGOWRJQICDWIM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.85, ALogP 5.35, HBA 5, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)NCCN(C)C)c(C)c12
InChIKey: IPBUHLYEPFERFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 574.66, ALogP 3.61, HBA 9, HBD 3, PSA 116.13, QED 0.28
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2c1
InChIKey: VBZOOOMZLFEDDD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.82, ALogP 6.06, HBA 5, HBD 1, PSA 88.15, QED 0.38
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4C#N)cc3)nc2c1
InChIKey: XHVLVAQYHNEEBU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 5, HBA 5, HBD 1, PSA 88.15, QED 0.51
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(C#N)c4)cc3)nc2c1
InChIKey: XIXVWRWGJFETGD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 5, HBA 5, HBD 1, PSA 88.15, QED 0.51
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4cccc(F)c4)cc3)nc2c1
InChIKey: WNZGVZIAZBFIGV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.41, ALogP 5.27, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(F)cc4)cc3)nc2c1
InChIKey: NLFQXCCLCYONFD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 390.41, ALogP 5.27, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCC(F)(F)F
InChIKey: WYCWAJRDKXVBKT-OAHLLOKOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 cells by FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 471.48, ALogP 1.24, HBA 8, HBD 3, PSA 137.05, QED 0.42
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: UVYFJCBDVFCFAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.4, ALogP 3.16, HBA 7, HBD 2, PSA 93.96, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: NNFVDULXSDUDGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.4, ALogP 3.37, HBA 6, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: OWKREXHHHNVPNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.38, ALogP 2.97, HBA 6, HBD 2, PSA 98.72, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)c1csc(-c2cccnc2)n1
InChIKey: XGPYQUZDOZPQQL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 295.37, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: OTIWAYTTYNFEKL-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 539.66, ALogP 4.28, HBA 6, HBD 5, PSA 141.42, QED 0.27
Compound (SMILES): CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: OWQLHHFJRSCMOV-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 500.62, ALogP 3.8, HBA 6, HBD 4, PSA 125.63, QED 0.41
Compound (SMILES): CCC(CC)Sc1nc2cc(F)c(N3CCNCC3)cc2[nH]1
InChIKey: CIMNEPJDBPFOHL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 322.45, ALogP 3.39, HBA 4, HBD 2, PSA 43.95, QED 0.83
Compound (SMILES): CCC(CC)Sc1nc2ccc(N3CCNCC3)cc2[nH]1
InChIKey: QDFSDUMDYCMYRI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 304.46, ALogP 3.25, HBA 4, HBD 2, PSA 43.95, QED 0.83
Compound (SMILES): O=S(=O)(Cc1cccc(Cl)c1Cl)c1nc2cc(F)c(N3CCNCC3)cc2[nH]1
InChIKey: DRYTYYZFPGOGGU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 443.33, ALogP 3.39, HBA 5, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): Fc1cc2nc(SCC3CCCCC3)[nH]c2cc1N1CCNCC1
InChIKey: MYHUXZBQBZDOSZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.49, ALogP 3.78, HBA 4, HBD 2, PSA 43.95, QED 0.83
Compound (SMILES): Fc1cccc(O[C@H](c2ccccc2)[C@H]2CNCCO2)c1F
InChIKey: IJMPFBJUROFOGZ-NVXWUHKLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 305.32, ALogP 3.07, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): c1ccc([C@H](Oc2cccc3c2OCC3)[C@@H]2CNCCO2)cc1
InChIKey: JTCQOAITNDJYSA-HKUYNNGSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 311.38, ALogP 2.73, HBA 4, HBD 1, PSA 39.72, QED 0.94
Compound (SMILES): CCCCCCc1ccc(Oc2ccccn2)c(O)c1
InChIKey: GGLAALKBNDMDTG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 271.36, ALogP 4.7, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): Cc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: CPNTXNSOEZESIH-QZTJIDSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 301.36, ALogP 3.24, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c1F
InChIKey: IJMPFBJUROFOGZ-RDJZCZTQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 305.32, ALogP 3.07, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): O=C(c1ccc[nH]1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: ROOJVVSBHUKHJA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 297.26, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2)c(O)c1
InChIKey: SXGQGHHNOWYMRT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of 1 nM Mycobacterium tuberculosis H37RV InhA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 270.37, ALogP 5.31, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): O=C(c1ccccn1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: LRPPAXIITWFHKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 5737 nM (pChEMBL 5.239999771118164)
Descriptors: MW 309.27, ALogP 3.34, HBA 5, HBD 0, PSA 55.74, QED 0.68
Compound (SMILES): O=C(c1cccnc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: KOTFBMKZWHLDEW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 309.27, ALogP 3.34, HBA 5, HBD 0, PSA 55.74, QED 0.68
Compound (SMILES): O=C(c1ccncc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: DVGFEHLWKVFWRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 309.27, ALogP 3.34, HBA 5, HBD 0, PSA 55.74, QED 0.68
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)c(C)c4C)cc3)nc2c1
InChIKey: BCQAVIFJYUUBBI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.92, ALogP 6.4, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: QUXRIHFVPDCLLJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 308.28, ALogP 3.94, HBA 4, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): COC(=O)c1c(Cl)ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1C
InChIKey: AHKMYFOPWRWBOW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.93, ALogP 5.88, HBA 6, HBD 1, PSA 90.66, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N(C)C)c(C)c12
InChIKey: WSSIAUNECLVTMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 531.59, ALogP 4.02, HBA 8, HBD 2, PSA 104.1, QED 0.39
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1
InChIKey: ISEUZGICJXMANT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.45, ALogP 5.44, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4F)cc3)nc2c1
InChIKey: VJWCZIWZIPLBDO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.41, ALogP 5.27, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1
InChIKey: PGBSPUCJZBXWRC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.45, ALogP 5.44, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)N(C)c3ccc4c(c3)OCCO4)ccc12
InChIKey: HUZYVQFEUIVNOA-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.49, ALogP 2.77, HBA 8, HBD 0, PSA 96.3, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2c(C)cc(C)cc2C)c1
InChIKey: WHDFRACIXLGXIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.49, ALogP 4.15, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2F)c1
InChIKey: CNLKCCXRGDSZMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.4, ALogP 3.37, HBA 6, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)c1
InChIKey: WUQUWUKZXXGZTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.3, ALogP 4.53, HBA 6, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1csc(-c2cccnc2)n1
InChIKey: BVTZXUFWNVQSKJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 281.34, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccn2)c1
InChIKey: SCAVBVPGSXYUND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 359.39, ALogP 2.62, HBA 7, HBD 2, PSA 97.62, QED 0.58
Compound (SMILES): CC1CCN(C(=O)c2cccc(-c3ccccc3Cl)n2)CC1
InChIKey: QVYHGHABFSLALV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.82, ALogP 4.27, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)n2)CC1
InChIKey: BKVLGIBPKWJIBY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 427.35, ALogP 4.23, HBA 4, HBD 0, PSA 67.34, QED 0.73
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: DIVOTBMEMUKMAL-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 550.65, ALogP 3.86, HBA 4, HBD 4, PSA 93.7, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)[C@@H]1CN(Cc2ccccc2)C(=O)N1
InChIKey: ALDJXOMRVJRQQK-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 1881 nM (pChEMBL 5.730000019073486)
Descriptors: MW 556.59, ALogP 3.36, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Mus musculus
UniProt: P97477
Assay: Inhibition of mouse recombinant Aurora A kinase expressed in insect Sf9 cells by radioactive flashplate assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): [O-][S+](Cc1cccc(Cl)c1Cl)c1nc2cc(F)c(N3CCNCC3)cc2[nH]1
InChIKey: QBNVWZWYXWKTOS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 427.33, ALogP 3.73, HBA 4, HBD 2, PSA 67.01, QED 0.62
Compound (SMILES): Fc1cc2nc(SCc3cccc(Cl)c3Cl)[nH]c2cc1N1CCNCC1
InChIKey: FROPEUUNCJWFSP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.33, ALogP 4.71, HBA 4, HBD 2, PSA 43.95, QED 0.61
Compound (SMILES): Fc1cc2nc(SCc3ccccc3Cl)[nH]c2cc1N1CCNCC1
InChIKey: RLLNXYHQZGHTKO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.89, ALogP 4.06, HBA 4, HBD 2, PSA 43.95, QED 0.67
Compound (SMILES): Fc1cc2nc(SCc3c(Cl)cccc3Cl)[nH]c2cc1N1CCNCC1
InChIKey: LJDRWQFSRLXSNI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 411.33, ALogP 4.71, HBA 4, HBD 2, PSA 43.95, QED 0.61
Compound (SMILES): Fc1ccc(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c(Cl)c1
InChIKey: ZHYJMAJSBAQRIU-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.78, ALogP 3.59, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccc(O[C@H](c2ccccc2)[C@H]2CNCCO2)c(Cl)c1
InChIKey: ZHYJMAJSBAQRIU-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.78, ALogP 3.59, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cc(F)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CPNTXNSOEZESIH-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 301.36, ALogP 3.24, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: CUQIEUIMKDNKMI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.85, ALogP 3.53, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)CP(=O)(O)[C@H]1CCCN1
InChIKey: LQYNRFNRKLSHAB-OLZOCXBDSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.29, ALogP 1.91, HBA 3, HBD 3, PSA 86.63, QED 0.7
Compound (SMILES): NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: ZOYQLRBMXJFUEL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 342.83, ALogP 2.92, HBA 5, HBD 2, PSA 83.72, QED 0.76
Compound (SMILES): CCCCn1c(=O)c2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KNOABAGUWFLMAN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.51, ALogP 4.5, HBA 6, HBD 1, PSA 81.39, QED 0.42
Compound (SMILES): NC(c1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QZUZDXQRPMHXBK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta recombinant by radiometric filter binding assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 307.4, ALogP 2.87, HBA 4, HBD 2, PSA 70.83, QED 0.78
Compound (SMILES): CCCC1c2ncccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PBVMNRPKLPSZNJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 410.48, ALogP 4.43, HBA 5, HBD 1, PSA 87.66, QED 0.51
Compound (SMILES): CCCCC1c2ncccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PNNHQGDWIIUMFS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.51, ALogP 4.82, HBA 5, HBD 1, PSA 87.66, QED 0.46
Compound (SMILES): CCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: FLPFOYSMOSEVLG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 240.31, ALogP 3.29, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: KDHOWTVYQKITMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 254.33, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCC1c2ncccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DJLLOPXCLRKKSC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 4.04, HBA 5, HBD 1, PSA 87.66, QED 0.55
Compound (SMILES): O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br
InChIKey: DBZJJPROPLPMSN-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 647.9, ALogP 6.72, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: RSZXSEGUKBAUIU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 2.64, HBA 2, HBD 1, PSA 41.99, QED 0.83