lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4nccs4)CC3)CC2)nc1
InChIKey: MTQWOJOFKUQLJW-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 372.54, ALogP 3.12, HBA 7, HBD 1, PSA 57.18, QED 0.84
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4cnccn4)CC3)CC2)nc1
InChIKey: JEEXKVNFXCLLCQ-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 367.5, ALogP 2.45, HBA 7, HBD 1, PSA 70.07, QED 0.84
Compound (SMILES): Cc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: VYZXJKQFEIQDET-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 394.56, ALogP 4.76, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: LPCMHRUHCDETSP-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 396.54, ALogP 3.31, HBA 2, HBD 2, PSA 59.8, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2
InChIKey: BFFZFBPUOMXAPD-MUUNZHRXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (Phosphodiesterase) from human corpus cavernosum
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 541.95, ALogP 6.51, HBA 6, HBD 1, PSA 110.84, QED 0.21
Compound (SMILES): CCCCCCN1CCc2c([nH]c3ccccc23)C1
InChIKey: KPCSIFKEHSAAOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 256.39, ALogP 4.11, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)S1
InChIKey: CJOPVUUYQFODBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 193.23, ALogP 1.71, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CCC(=O)N(c1ccccc1C)C1CCN(CCc2ccccc2)CC1
InChIKey: DPAJFOSXYXNYMA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 350.51, ALogP 4.45, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: JWZLANUHRXGDET-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of MOR (unknown origin)
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): O=c1c(O)c(-c2ccc(Cl)cc2Cl)oc2cc(O)cc(O)c12
InChIKey: SKWMTRHMWQXILY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.13, ALogP 3.88, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccccn2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)CCO2
InChIKey: WOHTVFKCMZMJPD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 461.52, ALogP 5.55, HBA 4, HBD 1, PSA 71.36, QED 0.38
Compound (SMILES): Oc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIKey: KVCVUHRIAPECRG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 460.54, ALogP 5.42, HBA 5, HBD 2, PSA 74.27, QED 0.38
Compound (SMILES): O=C(c1cccc(CN2CCN3c4ccccc4OCC3C2)c1)N1CCCCC1
InChIKey: MLQBZMDETHZBJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was measured in vivo for its binding affinity at 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.52, ALogP 3.4, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): O=C(c1cccc(CN2CCN3c4ccccc4OCC3C2)c1)N1CCc2ccccc21
InChIKey: DDOCOMAAXSLYLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was measured in vivo for its binding affinity at 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.53, ALogP 3.97, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)N(C(=S)OCCOc1ccccc1)c1ccccc1
InChIKey: BJJFGZYMIPZZFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 435.5, ALogP 4.64, HBA 6, HBD 0, PSA 65.07, QED 0.23
Compound (SMILES): CCOc1ccc(N(C(=O)c2ccnc(Cl)c2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: BSQSLGNFJPWSCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.97, ALogP 4.38, HBA 7, HBD 0, PSA 89.04, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: SKDNOLIVAXXQET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.51, ALogP 3.9, HBA 8, HBD 0, PSA 110.06, QED 0.23
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIKey: HJSOECIXKGLCGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.44, ALogP 3.43, HBA 8, HBD 0, PSA 123.2, QED 0.23
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: BVOLIQCHZUAVOJ-KOOBXUPWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1928.06
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: LFDWZOFAVRHAEH-DISHECDCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1856.98
Compound (SMILES): CCCCC/C=C\C/C(O)=C\C/C=C\C=C\C(O)CCCC(=O)OC
InChIKey: OCCFBAZSTLZLQD-LOZYHUAOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.5, ALogP 5.16, HBA 4, HBD 2, PSA 66.76, QED 0.15
Compound (SMILES): O=C(c1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1)N1CCCCC1
InChIKey: GPBYZZHKBHRMCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was measured in vivo for its binding affinity at 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.5, ALogP 4.35, HBA 2, HBD 1, PSA 39.34, QED 0.74
Compound (SMILES): O=c1c(O)c(-c2ccc(F)cc2)oc2cc(O)cc(O)c12
InChIKey: ARXMHGNBODSKBL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 288.23, ALogP 2.72, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C(/S)NCc1ccccc1
InChIKey: ARWQZIRXHFVTNN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.36, ALogP 3, HBA 4, HBD 3, PSA 79.56, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C(/S)NC(c1ccccc1)c1ccccc1
InChIKey: JGJCECCVZFTLEN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.46, ALogP 4.59, HBA 4, HBD 3, PSA 79.56, QED 0.19
Compound (SMILES): C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSCCCl)C1CCC2=O
InChIKey: HMLPMBAJDWPYBJ-GHZCZGOHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.99, ALogP 5.35, HBA 3, HBD 0, PSA 34.14, QED 0.36
Compound (SMILES): COC(=O)c1c(NCc2ccc(C(=O)O)cc2)ccc([N+](=O)[O-])c1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WNCXMTITEWBBGK-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 558.51, ALogP 5.04, HBA 8, HBD 2, PSA 125.25, QED 0.22
Compound (SMILES): O=c1c(O)c(-c2ccc(C(c3ccccc3)c3ccccc3)cc2)oc2cc(O)cc(O)c12
InChIKey: QREWDQNWHBKJOP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Binding affinity to nucleotide-binding domain (NBD2) of P-Glycoprotein
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.46, ALogP 5.76, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIKey: FTPNDTDWYBYXCF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 507.5, ALogP 5.85, HBA 6, HBD 1, PSA 110.84, QED 0.24
Compound (SMILES): COC1(c2cc(F)cc(OCc3nc(-c4ccc(F)cc4)c(S(N)(=O)=O)o3)c2)CCOCC1
InChIKey: QVCBATPHRWJYIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for prostaglandin E2 inhibition using recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 480.49, ALogP 3.5, HBA 7, HBD 1, PSA 113.88, QED 0.55
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: IYQBBPZGSNHUDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 1 using monocytes-like cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 3.25, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): CCCCc1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: UYTGVWPXYLXVSF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 1 using monocytes-like cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 4.29, HBA 4, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VSCGUBNFPMURGN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 240-368
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: RPCXHHPLDXSEJF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): O=C(O)c1cccc(Oc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)c1
InChIKey: WKWCENCBGOMZLF-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 555.43, ALogP 6.45, HBA 6, HBD 1, PSA 96.15, QED 0.21
Compound (SMILES): COc1cccc(CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)c1Oc1c(C(=O)O)cc(Cl)cc1[N+](=O)[O-]
InChIKey: CYEFUGRUAVPCQA-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 725.04, ALogP 8.72, HBA 8, HBD 2, PSA 117.41, QED 0.09
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4ncccn4)CC3)CC2)nc1
InChIKey: VFYMYMGVYBHBAW-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.5, ALogP 2.45, HBA 7, HBD 1, PSA 70.07, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: CESZVDFKPQPIGI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 519.56, ALogP 5.9, HBA 5, HBD 2, PSA 96.8, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)NCc1ccccc1[N+](=O)[O-]
InChIKey: IAZPBCJVNLDDIU-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.59, HBA 3, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): O=C(O)C1CCN(c2cccc(C(F)(F)F)c2CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)CC1
InChIKey: ILTZMXLJXYJSMR-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 674.61, ALogP 7.98, HBA 5, HBD 2, PSA 59.05, QED 0.25
Compound (SMILES): CCCCCCCCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CCCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: TUPBNDUHNNWPOG-KYBSVACCSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory concentration needed to halve the control NADH oxidase activity in bovine heart submitochondrial particles (SMP)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 574.93, ALogP 10.95, HBA 4, HBD 0, PSA 44.76, QED 0.08
Compound (SMILES): CCCCCCCCCCC[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: HTKRHXGPOODCSB-CXPQHEJVSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory concentration needed to halve the control NADH oxidase activity in bovine heart submitochondrial particles (SMP)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 590.93, ALogP 9.92, HBA 5, HBD 1, PSA 64.99, QED 0.08
Compound (SMILES): CC(COc1ccccc1)OC(=S)N(C(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: FSJSMZKNFITQKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 441.55, ALogP 6.26, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: CZXXPASTKDXVRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 1 using monocytes-like cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.12, HBA 6, HBD 0, PSA 78.26, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccccc2)cc1
InChIKey: AKYAXJLSWCRMRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 1 using monocytes-like cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.44, HBA 5, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): O=C(c1ccccc1)N(C(=S)OCCOc1ccccc1)c1ccc(F)cc1
InChIKey: HGDXWFZOCDJBAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.46, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4ccncc4)CC3)CC2)nc1
InChIKey: SBJAROVNDHTDKY-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity determined by measuring its ability to displace [3H]N-0437 radioligand in CHO-K1 cells on Cloned Human Dopamine receptor D2
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 366.51, ALogP 3.05, HBA 6, HBD 1, PSA 57.18, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccccc1C/N=C(\S)NCc1ccccc1
InChIKey: VINSXRDWXJGJCA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.37, ALogP 3.17, HBA 3, HBD 2, PSA 67.53, QED 0.29
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: RGBHMNDYUQZHBN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 477.52, ALogP 5.53, HBA 5, HBD 2, PSA 93.72, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2ccccc2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIKey: DNNLFXSQOUYPSH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (Phosphodiesterase) from human corpus cavernosum
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 462.51, ALogP 5.94, HBA 4, HBD 1, PSA 67.7, QED 0.36
Compound (SMILES): CN(C)CC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: QHHRPUJOBJAVFG-GHZCZGOHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.5, ALogP 3.94, HBA 3, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccc(Cl)cc4)n(S(N)(=O)=O)n3)c2)CCOCC1
InChIKey: WYRUXQCDQBMXFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The compound was evaluated for prostaglandin E2 inhibition using recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 495.96, ALogP 3.63, HBA 7, HBD 1, PSA 105.67, QED 0.54
Compound (SMILES): Cc1ccccc1N(C(=O)c1cccs1)C(=S)OCCN1C(=O)c2ccccc2C1=O
InChIKey: BIKDKLXNQDBIIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 450.54, ALogP 4.3, HBA 6, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): CC(COc1ccccc1)OC(=S)N(C(=O)COc1ccccc1)c1ccccc1
InChIKey: YYOWZTRRPNMLDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.52, ALogP 4.87, HBA 5, HBD 0, PSA 48, QED 0.49
Compound (SMILES): C[C@@H](NCc1cc(C#N)cc2nc(O)c(O)nc12)P(=O)(O)O
InChIKey: QQTYMXDYFHVSCU-LURJTMIESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for its binding affinity for the glycine binding site on N-methyl-D-aspartate glutamate receptor by using [3H]MDL-105519 binding assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 324.23, ALogP 0.53, HBA 7, HBD 5, PSA 159.59, QED 0.51
Compound (SMILES): Cc1ccc(N(C(=O)c2cccs2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: CJLZVEIWGVHXFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.54, ALogP 4.3, HBA 6, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): O=C(C1CCCO1)N(C(=S)OCc1ccccc1)c1ccccc1
InChIKey: MWQPNMAKZIVQST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 341.43, ALogP 3.7, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(O)c1ccc(CNc2ccc([N+](=O)[O-])c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIKey: BPQQQNQPBWCDQS-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 501.47, ALogP 4.65, HBA 7, HBD 2, PSA 111.84, QED 0.36
Compound (SMILES): O=C(O)c1ccc(CNc2ccc([N+](=O)[O-])c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1
InChIKey: QBOMPWCTCKLFIO-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.48, ALogP 5.25, HBA 6, HBD 2, PSA 98.95, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: XIIPOLLCNQAOCP-FJRIBOKCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P21450
Assay: Binding activity against Endothelin A receptor expressed from bovine lung membrane preparation
Measurement: IC50 > 98 nM (pChEMBL 7.008999824523926)
Descriptors: MW 2043.19
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: XBDLBQZGAPULDS-FVZVGPKMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 2229.4
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: XBDLBQZGAPULDS-CPWRYUGQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 2229.4
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccccc2)ccc1N/N=C(\S)CCc1ccccc1
InChIKey: POGDBSJQJPPCJN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of binding of [3H]BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.58, ALogP 4.36, HBA 6, HBD 3, PSA 113.7, QED 0.13
Compound (SMILES): COCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIKey: SQXJYNCVTMWQFT-ZHAWHOEGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.45, ALogP 4.02, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): CSCC[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: UFSRRJNBBLVBOT-GAYSYORFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition to cytochrome P450 19A1 assayed using human placental microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 346.54, ALogP 4.82, HBA 3, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CC(COc1ccccc1)OC(=S)N(C(=O)c1ccco1)c1ccccc1
InChIKey: KPDBUKLZFLLZDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.45, ALogP 4.7, HBA 5, HBD 0, PSA 51.91, QED 0.58
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: ZBCRNIFALVNVKY-CRAIPNDOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.48, ALogP 4.58, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(COc1ccccc1)OC(=S)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: NEGULEIQDBJMRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 436.49, ALogP 5.01, HBA 6, HBD 0, PSA 81.91, QED 0.29
Compound (SMILES): C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1)C(=O)O
InChIKey: OTSGPZJZRLKKGY-VOVKCACBSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human dihydrofolate reductase (DHFR)
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 456.5, ALogP 1.3, HBA 8, HBD 6, PSA 193.55, QED 0.32
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PKFRXUCKLQZSPD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.46, ALogP 3.72, HBA 8, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SVDLLGYVNRRWDR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 589-866
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.43, ALogP 3.33, HBA 8, HBD 1, PSA 103.14, QED 0.47
Compound (SMILES): COc1ccc([C@@H]2Cc3c(ccc(Br)c3OC)N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: SWFLTIITSZOZAL-CRAIPNDOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.4, ALogP 4.34, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): CC(COc1ccccc1)OC(=S)N(C(=O)c1ccccc1)c1ccccc1
InChIKey: RGZSFXCJLMEPFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.49, ALogP 5.1, HBA 4, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccc(F)cc1
InChIKey: SNJOMTHWQMXLRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.5, ALogP 4.13, HBA 6, HBD 0, PSA 66.92, QED 0.43
Compound (SMILES): CCc1ccc(N(C(=O)c2ccco2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: LDEPVGXZNMFOMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.5, ALogP 4.09, HBA 6, HBD 0, PSA 80.06, QED 0.42
Compound (SMILES): CCCCN(CCCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: SYSODJPJTHIXAV-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration of compound required to inhibit cortical 5-hydroxytryptamine 1A receptor binding sites in rat brain was evaluated
Measurement: IC50 = 108.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 275.44, ALogP 4.15, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCN(CC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: KELVYHRCPWEBTF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration of compound required to inhibit cortical 5-hydroxytryptamine 1A receptor binding sites in rat brain was evaluated
Measurement: IC50 = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 219.33, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N(C(=S)OCCOc1ccccc1)c1ccccc1
InChIKey: IJLMEFFRGWXVNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 446.36, ALogP 6.02, HBA 4, HBD 0, PSA 38.77, QED 0.34
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: SDCYYYJRPPHIEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 509.38, ALogP 4.69, HBA 5, HBD 0, PSA 66.92, QED 0.37
Compound (SMILES): C[C@@H](NCc1cc(I)cc2nc(O)c(O)nc12)P(=O)(O)O
InChIKey: OQCIHSFMLURANM-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for its binding affinity for the glycine binding site on N-methyl-D-aspartate glutamate receptor by using [3H]MDL-105519 binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.12, ALogP 1.26, HBA 6, HBD 5, PSA 135.8, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(N)cc1
InChIKey: XAGFYNSCWICYPA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 150.18, ALogP 0.63, HBA 2, HBD 2, PSA 55.12, QED 0.58
Compound (SMILES): COc1cc(Cc2c(-c3ccc(OCCN)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: SXXJMVHEIAMOJX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 488.65, ALogP 5.81, HBA 6, HBD 2, PSA 67.95, QED 0.31
Compound (SMILES): CN(CC(=O)N[C@@H](CCCSC(=N)N)B(O)O)C(=O)CCc1ccccc1
InChIKey: XXHIBKBXOAVNDA-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 394.31
Compound (SMILES): O=C(O)CC[C@H](CP(=O)(O)C[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: SGRJLTOOQLQDRH-OCAPTIKFSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 354.25, ALogP 0.39, HBA 5, HBD 5, PSA 186.5, QED 0.31
Compound (SMILES): O=C(O)C1CCCN1c1c([N+](=O)[O-])ccc(F)c1CNc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1
InChIKey: CNANGABAUNAYGQ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 655.57, ALogP 6.76, HBA 7, HBD 2, PSA 102.19, QED 0.16
Compound (SMILES): O=C(O)C1CCN(c2c([N+](=O)[O-])ccc(F)c2CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)CC1
InChIKey: KESBYCVJECFLEX-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 669.6, ALogP 7.01, HBA 7, HBD 2, PSA 102.19, QED 0.15
Compound (SMILES): O=C(O)C1CCCN(c2cccc(F)c2CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)C1
InChIKey: VBDTVIFFABOLPZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 624.6, ALogP 7.1, HBA 5, HBD 2, PSA 59.05, QED 0.27
Compound (SMILES): O=C(O)C1CCN(c2cccc(F)c2CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)CC1
InChIKey: RJLKJXKZEGISEK-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 624.6, ALogP 7.1, HBA 5, HBD 2, PSA 59.05, QED 0.27
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N(C(=S)OCCOc1ccccc1)c1ccccc1
InChIKey: FAMFVKKBFLGZPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 446.36, ALogP 6.02, HBA 4, HBD 0, PSA 38.77, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ICVHZJCIDVQQJU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.26, ALogP 3.68, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): C[C@@H](NCc1cc(F)cc2nc(O)c(O)nc12)P(=O)(O)O
InChIKey: OQBBXIJMKTYKAW-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for its binding affinity for the glycine binding site on N-methyl-D-aspartate glutamate receptor by using [3H]MDL-105519 binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 317.21, ALogP 0.79, HBA 6, HBD 5, PSA 135.8, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccnc(Cl)c1)c1ccc(Cl)cc1
InChIKey: IPBTXMKQNSMMMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.36, ALogP 4.63, HBA 6, HBD 0, PSA 79.81, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: NPFQJNZGTLUOEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.93, ALogP 4.58, HBA 5, HBD 0, PSA 66.92, QED 0.41
Compound (SMILES): Nc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: MIHLCBDTDZSJDS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1-mediated arginine methylation using nonhistone protein Npl3 substrate by ELISA
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 240.31, ALogP 2.24, HBA 2, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): COc1cc(Cc2c(-c3ccc(NC(=O)CN)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: OFQKPOKHNFJIMX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.65, ALogP 5.37, HBA 6, HBD 3, PSA 87.82, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FNOVENHZHXUETK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.39, ALogP 3.22, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: BEIRGCYOTBHQCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GXSUORPDPIUXJS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 387.4, ALogP 2.94, HBA 8, HBD 1, PSA 103.14, QED 0.5
Compound (SMILES): COc1cc(Cc2c(-c3ccc(NC(=O)CN(C)C)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: GFJWUHJYTGWVPI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 529.71, ALogP 5.97, HBA 6, HBD 2, PSA 65.04, QED 0.28
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ITAQPDVKHQKIHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 433.39, ALogP 3.31, HBA 10, HBD 2, PSA 158.31, QED 0.32
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\C1CC1CC(=O)O
InChIKey: OQLXXDKUBBEITE-HLLUEMJTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.43, ALogP 5.29, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: TWURXTVPZRAVFY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 392.35, ALogP 3.05, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SPQHOKINAATLLJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 264-463
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.44, ALogP 5.2, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWIKZGGTUBVHBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.44, ALogP 4.32, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BMCOYZDNAMZDPR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 495.34, ALogP 4.94, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC
InChIKey: MOPVYNAAXAJXEV-IQTJLPEBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.48, ALogP 5.48, HBA 3, HBD 0, PSA 43.37, QED 0.14
Compound (SMILES): O=C(c1ccccc1)N(C(=S)OCc1ccco1)c1ccccc1
InChIKey: BEQSSZPWVMWZAJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 > 38300 nM (pChEMBL 4.416999816894531)
Descriptors: MW 337.4, ALogP 4.43, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): CCN(CC)[C@H]1CCc2cccc(O)c2C1
InChIKey: KELVYHRCPWEBTF-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration of compound required to inhibit cortical 5-hydroxytryptamine 1A receptor binding sites in rat brain was evaluated
Measurement: IC50 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 219.33, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.84