lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: UYLNHGRGPLPMFD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 261.41, ALogP 3.51, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIKey: AOCCBINRVIKJHY-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells using N-lauroylceramide as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 257.26, ALogP 0.81, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): OCC(S)CS
InChIKey: WQABCVAJNWAXTE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 124.23, ALogP 0.21, HBA 3, HBD 3, PSA 20.23, QED 0.45
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCCCCC2)N2CCN=C2S1
InChIKey: PIGQJSYRAJVXAR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.67, ALogP 5.37, HBA 5, HBD 1, PSA 39.99, QED 0.5
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCC2)N2CCN=C2S1
InChIKey: OGXGHWFUPAEKDX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 364.58, ALogP 4.2, HBA 5, HBD 1, PSA 39.99, QED 0.6
Compound (SMILES): CCCCCCN/C(=N/C1CCCCC1)SCC1=CSC2=NCCN12
InChIKey: WCAVHXBYHAXEAP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.63, ALogP 4.84, HBA 5, HBD 1, PSA 39.99, QED 0.37
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC23CC4CC(CC(C4)C2)C3)N2CCN=C2S1
InChIKey: SUMQRSOWPMBGQJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.69, ALogP 5.23, HBA 5, HBD 1, PSA 39.99, QED 0.49
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2C3CC4CC(C3)CC2C4)N2CCN=C2S1
InChIKey: FLOCMOFUMUFEEN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.69, ALogP 5.08, HBA 5, HBD 1, PSA 39.99, QED 0.5
Compound (SMILES): CNc1nc(N2CC[C@H](N)C2)nc2ccc(Cl)cc12
InChIKey: CMOWYBWYCJHODO-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 277.76, ALogP 1.86, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): O=C(OCCCF)C1C2CCC(CC1c1cccc(/C=C\I)c1)N2
InChIKey: CYHDCZGFQGQXJH-CLFYSBASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]RTI-55 from human DAT transfected in human HEK293 cells
Measurement: Ki = 179.7 nM (pChEMBL 6.75)
Descriptors: MW 443.3, ALogP 4.22, HBA 3, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): O=C(OCCCF)C1C2CCC(CC1c1cccc(/C=C\Br)c1)N2
InChIKey: VKZWZSZGPDLBNV-FPLPWBNLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]RTI-55 from human DAT transfected in human HEK293 cells
Measurement: Ki = 118.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 396.3, ALogP 4.18, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1cccc(/C=C/I)c1)N2
InChIKey: MBCIBUXZJAIISR-SOFGYWHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]RTI-55 from human DAT transfected in human HEK293 cells
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): NCCc1c[nH]c2c(OCc3ccccc3)cccc12
InChIKey: JOYGWYISRWPUIM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 2, PSA 51.04, QED 0.74
Compound (SMILES): CSc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: DPBVQNKXHSRXQS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 303.43, ALogP 4.77, HBA 4, HBD 0, PSA 43.1, QED 0.38
Compound (SMILES): O=Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: CLWIISIKUDVYMX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 285.34, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(C(=O)C(F)(F)F)co1
InChIKey: FUTOJBWXHHVYGB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.34, ALogP 4.8, HBA 4, HBD 0, PSA 60.17, QED 0.48
Compound (SMILES): COC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: CRHSFDPXTRFSMK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 315.37, ALogP 3.84, HBA 5, HBD 0, PSA 69.4, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)co1
InChIKey: TYMJNKSRBQAFFG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1O
InChIKey: AEICYOGNGQXPJB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCc1ccccc1
InChIKey: OJYRRPROJHHDIB-GPRMDNKHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 533.7 nM (pChEMBL 6.269999980926514)
Descriptors: MW 409.61, ALogP 6.07, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccccc1
InChIKey: BFHZIJQQMQWEIY-VQMWNABPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 423.64, ALogP 6.46, HBA 2, HBD 2, PSA 49.33, QED 0.22
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCc1ccccc1
InChIKey: DFLULNJNYNQBPP-YGMZKKJISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 240.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 437.67, ALogP 6.85, HBA 2, HBD 2, PSA 49.33, QED 0.19
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc2ccccc12
InChIKey: OSSYCBWLWGBDNV-VHVGVXPPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 3996 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.7, ALogP 7.62, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIKey: OTMOUPHCTWPNSL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 334.52, ALogP 4.6, HBA 5, HBD 0, PSA 57.65, QED 0.56
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1
InChIKey: ZOCLVGHDXBVATF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1 expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 589.21, ALogP 5.55, HBA 4, HBD 1, PSA 65.46, QED 0.28
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
InChIKey: UQLLWWBDSUHNEB-CZUORRHYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 0.48, HBA 8, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): CC(C)(C)C1CCC(N/C(=N/C2CCCCC2)SCC2=CSC3=NCCN23)CC1
InChIKey: ARVJDGCNDRWPJH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from CXCR4 in human CEM cells
Measurement: IC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 434.72, ALogP 5.86, HBA 5, HBD 1, PSA 39.99, QED 0.44
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)Nc2ccccc2)N2CCN=C2S1
InChIKey: PGFFWCPMVXCSCM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 5275 nM (pChEMBL 5.28000020980835)
Descriptors: MW 372.56, ALogP 4.78, HBA 5, HBD 1, PSA 39.99, QED 0.61
Compound (SMILES): c1ccc(CN/C(=N/C2CCCCC2)SCC2CSC3=NCCN32)cc1
InChIKey: CPWWACHCEOQBSF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 388.61, ALogP 3.99, HBA 5, HBD 1, PSA 39.99, QED 0.61
Compound (SMILES): c1ccc(CS/C(=N\C2CCCCC2)NC2CCCCC2)cc1
InChIKey: AKWYUXGJLWSOTO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.54, ALogP 5.53, HBA 2, HBD 1, PSA 24.39, QED 0.58
Compound (SMILES): C/N=c1/scc(CS/C(=N\C2CCCCC2)NC2CCCCC2)n1C
InChIKey: KLLMZMYFAATCQU-FMQUCBEESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 380.63, ALogP 4.46, HBA 5, HBD 1, PSA 41.68, QED 0.62
Compound (SMILES): CNc1nc(NCCC2CCN(C)C2)nc2ccc(Cl)cc12
InChIKey: OICQCECVOFFRAG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.84, ALogP 3.08, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccncc2)co1
InChIKey: BOPKKKHUCAPEJT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccccc2)co1
InChIKey: XOLGPHAVLXMSGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 333.43, ALogP 5.72, HBA 3, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): O=C(O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: UJGLCAJZAMDFHN-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 3.75, HBA 4, HBD 1, PSA 80.4, QED 0.56
Compound (SMILES): CNC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: ZSWXYDHKXMUUMO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 314.38, ALogP 3.41, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CN(C)C(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: GKQXYZDHXNBGLV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 328.41, ALogP 3.75, HBA 4, HBD 0, PSA 63.41, QED 0.52
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FPJNRBDCZVCRQL-TZJDECCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.75, ALogP 8.25, HBA 1, HBD 1, PSA 20.23, QED 0.41
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1O
InChIKey: LIPWVXLUWLNIBY-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 349.23, ALogP 4.68, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc(F)c1
InChIKey: BPFKKKXJXMTOMR-OGKKXEKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 987.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 441.63, ALogP 6.6, HBA 2, HBD 2, PSA 49.33, QED 0.21
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc(Cl)c1
InChIKey: NYGSZBQKYORCFH-OGKKXEKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 605.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.09, ALogP 7.12, HBA 2, HBD 2, PSA 49.33, QED 0.19
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc(Br)c1
InChIKey: LILQMGNCWFPCNA-OGKKXEKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 502.54, ALogP 7.22, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc(I)c1
InChIKey: YQYRGGAQSXGSIT-OGKKXEKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 1564 nM (pChEMBL 5.809999942779541)
Descriptors: MW 549.54, ALogP 7.07, HBA 2, HBD 2, PSA 49.33, QED 0.12
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1
InChIKey: VXOKDLACQICQFA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 617.26, ALogP 6.2, HBA 4, HBD 1, PSA 51.47, QED 0.17
Compound (SMILES): O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
InChIKey: DYAIAHUQIPBDIP-AXAPSJFSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.58, ALogP -0.92, HBA 12, HBD 4, PSA 204.91, QED 0.17
Compound (SMILES): c1ccc2c(c1)nc1scc(CS/C(=N\C3CCCCC3)NC3CCCCC3)n12
InChIKey: DZBSPIWZRFQKFV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 426.65, ALogP 6.39, HBA 5, HBD 1, PSA 41.69, QED 0.39
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCCN=C2S1
InChIKey: UHRQNTXKNDYFNS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.64, ALogP 4.98, HBA 5, HBD 1, PSA 39.99, QED 0.54
Compound (SMILES): CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1
InChIKey: OOSUDWRRWZVFEB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human DEF3-RLuc fused CXCR4 receptor expressed in HEK293T cells co-expressing DEF3-Beta-arrestin-2-mVenus assessed as inhibition of CXCL12-induced beta-arrestin2 recruitment preincubated for 60 mins followed by CXCL12 addition measured after 20 mins by BRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.67, ALogP 5.37, HBA 5, HBD 1, PSA 39.99, QED 0.5
Compound (SMILES): CC1(C)CN2C(CS/C(=N\C3CCCCCC3)NC3CCCCCC3)=CSC2=N1
InChIKey: DLOQISQLMPKGHJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 434.72, ALogP 6.15, HBA 5, HBD 1, PSA 39.99, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccccc1
InChIKey: LIZDBEGZOXTKPD-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human sFRP1 by fluorescence spectroscopy
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.54, ALogP 3.35, HBA 4, HBD 1, PSA 80.31, QED 0.64
Compound (SMILES): N#Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: IGDLMZPDBOKHRJ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(C(F)(F)F)co1
InChIKey: NLMTVNHTMJTYAC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 325.33, ALogP 5.07, HBA 3, HBD 0, PSA 43.1, QED 0.5
Compound (SMILES): COc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: PLTPISAOEFIJFK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 287.36, ALogP 4.06, HBA 4, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): CC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: YLVGVXYZOJMUNJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.37, ALogP 4.25, HBA 4, HBD 0, PSA 60.17, QED 0.51
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1cccc(C(F)(F)F)c1
InChIKey: HEBXAVJSEPQNGG-OGKKXEKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 491.64, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): Cc1cccc(CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)c1
InChIKey: GGPCEFMLVNTWLQ-UWIPZTJSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 839.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 437.67, ALogP 6.77, HBA 2, HBD 2, PSA 49.33, QED 0.21
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccc(Br)cc1
InChIKey: MDTOURAAHIQPDV-OGKKXEKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 250.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.54, ALogP 7.22, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(Cl)cc1
InChIKey: PAYUZNASXZTNFC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.76, ALogP 3.77, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CSC[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIKey: CEGIKIXYDFDYDN-RXDXJJGDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to human PNP His257Gly mutant
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 296.35, ALogP -0.65, HBA 6, HBD 5, PSA 114.03, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CSc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: RILVLBFFRDXSEY-JMGFVUJMSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to wild type human PNP
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.42, ALogP 0.78, HBA 6, HBD 5, PSA 114.03, QED 0.44
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIKey: DBPWKRQKYPFTJB-ZJUUUORDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Equilibrium binding affinity to wild type human PNP
Measurement: Ki = 0.0196 nM (pChEMBL 10.710000038146973)
Descriptors: MW 294.38, ALogP 0.41, HBA 5, HBD 3, PSA 85.01, QED 0.76
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDLPVSKMFDYCOR-UEKVPHQBSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChIKey: UNJFKXSSGBWRBZ-BJCIPQKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.43, ALogP -0.05, HBA 8, HBD 4, PSA 162.92, QED 0.37
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: CYEIOVYZTVJICS-SZPZYZBQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 501.65, ALogP 4.79, HBA 5, HBD 2, PSA 60.5, QED 0.51
Compound (SMILES): C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: KGOGIJXNFVIMTA-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.59, ALogP 3.66, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1Cc1ccccc1
InChIKey: RRKVXVLDSGQSKX-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 3.97, HBA 4, HBD 1, PSA 76.11, QED 0.9
Compound (SMILES): CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1ccccc1)C2
InChIKey: XPUAIYQLZQFQRL-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 280.33, ALogP 2.75, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): CNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: WSGGTOJSAKUDAJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.67, ALogP 3.16, HBA 8, HBD 2, PSA 95.39, QED 0.37
Compound (SMILES): CNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O
InChIKey: NUEBFASKVIDNSK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 524.63, ALogP 3.25, HBA 8, HBD 2, PSA 101.38, QED 0.38
Compound (SMILES): CCNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: XNGDGDIHSVOJPB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 551.7, ALogP 3.55, HBA 8, HBD 2, PSA 95.39, QED 0.35
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc4c(=O)c(C(=O)NCCO)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
InChIKey: NYRGPQZCWOMVAX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 567.69, ALogP 2.52, HBA 9, HBD 3, PSA 115.62, QED 0.28
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: IUQURQCHOSRPJM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by fluorescence polarization competition immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.67, ALogP 3.09, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): CCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: RVVFBXLOAFQRJD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 567.69, ALogP 3.48, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): CC(C)ONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: CAJUBLZQZMWVKS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 581.72, ALogP 3.87, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): Nc1nc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
InChIKey: KBIDJCVAURJXFG-PVEDRDFWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity of compound against bovine purine nucleoside phosphorylase (PNP)
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 281.27, ALogP -2.44, HBA 7, HBD 7, PSA 160.28, QED 0.32
Compound (SMILES): O=c1[nH]cnc2c([C@H]3N[C@@H](CO)[C@H](O)[C@@H]3O)c[nH]c12
InChIKey: IWKXDMQDITUYRK-LBHYJYKWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum His-tagged PNP assessed as inhibitor constant for enzyme-inhibitor complex formation
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 266.26, ALogP -2.02, HBA 6, HBD 6, PSA 134.26, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@@H](CO)[C@H](O)C3)c[nH]c12
InChIKey: AFNHHLILYQEHKK-DTWKUNHWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 264.29, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): Cc1cc(C)n2nc(CC3=C(O)CC(CCc4ccc(C(C)(C)O)c(F)c4)(C4CCCC4)OC3=O)nc2n1
InChIKey: QWQFZBYPJOEIMJ-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 522.62, ALogP 4.97, HBA 8, HBD 2, PSA 109.84, QED 0.42
Compound (SMILES): CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(C)cc1
InChIKey: DFGASDUNYGNDLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.37, ALogP 4.22, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(OC)cc1
InChIKey: CQVCZJWMQNCECB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.37, ALogP 3.92, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccccc1
InChIKey: MXAHFTJVXFIACF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.38, ALogP 4.08, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1
InChIKey: IBZYFHWJPZXRNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.83, ALogP 4.74, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(F)cc1
InChIKey: JOXZXFVXLJCRSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 310.37, ALogP 4.22, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(C)cc1
InChIKey: HQOIHSFNLBTEHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.41, ALogP 4.39, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): COc1ccc(C(OCCNCc2ccc(F)c(O)c2F)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VXXIFIVVSIXQML-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 535.59, ALogP 5.79, HBA 6, HBD 2, PSA 69.18, QED 0.18
Compound (SMILES): Oc1ccc(/C=C/c2cccc(F)c2)cc1O
InChIKey: XDORUBCJWRPCMU-SNAWJCMRSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 230.24, ALogP 3.41, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: HXXABQAEGBRHAX-BGYRXZFFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluorescein substrate by time dependent inhibition assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 438.59, ALogP 3.65, HBA 4, HBD 2, PSA 47.61, QED 0.72
Compound (SMILES): COc1ccc(/C(C)=C/c2cc(O)cc(O)c2)cc1
InChIKey: UWAUANOAMSDSNK-YRNVUSSQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 256.3, ALogP 3.67, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COc1ccc(/C(C)=C/c2cc(O)cc(O)c2)cc1OC
InChIKey: YDIDEQHRPVKNMB-IZZDOVSWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 286.33, ALogP 3.68, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): NC(C(=O)O)C(OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): CCC[C@H](N)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: GLJZTHKUTGOBFU-LIIHMFIASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Blockade of conjugation of cathepsin C in human B721 cells to I125-labeled (S)-2-amino-N-((S)-1-(4-hydroxy-3-iodophenylsulfonyl)-5-phenylpent-1-en-3-yl)pentanamide pretreated for 30 mins before addition of I125-labeled (S)-2-amino-N-((S)-1-(4-hydroxy-3-iodophenylsulfonyl)-5-phenylpent-1-en-3-yl)pentanamide by SDS-PAGE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.54, ALogP 3.22, HBA 4, HBD 2, PSA 89.26, QED 0.64
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(NCc3ccccc3)ncc2c1=O
InChIKey: MDSVXZNMKUVMPK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Fms-mediated CSF1-stimulated mouse BMDM proliferation by bromodeoxyuridine incorporation assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 441.49, ALogP 3.17, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
InChIKey: JZUTXVTYJDCMDU-RTBURBONSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.4, ALogP 2.87, HBA 7, HBD 0, PSA 66.46, QED 0.76
Compound (SMILES): CSc1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: ISVTYRFHGWFKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 407.9, ALogP 3.5, HBA 7, HBD 0, PSA 56.07, QED 0.37
Compound (SMILES): CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: KPGGMMWEAQLRRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 445.93, ALogP 5.42, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(NCc2ccccc2F)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: VZDNATQSUISGTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 445.93, ALogP 5.42, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: ZBRWUEWYCLNHKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.96, ALogP 5.32, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(N2CCOCC2)c2cnn(CC(Br)c3ccccc3)c2n1
InChIKey: PYIPLYJRCWMWGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 434.36, ALogP 3.52, HBA 7, HBD 0, PSA 56.07, QED 0.35
Compound (SMILES): CSc1nc(NCc2ccccc2)c2cnn(CC(Br)c3ccccc3)c2n1
InChIKey: DYYCEEKDQUZBGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.4, ALogP 5.3, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(NCCc2ccccc2)c2cnn(CC(Br)c3ccccc3)c2n1
InChIKey: HPCOKDADORLSHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.42, ALogP 5.34, HBA 6, HBD 1, PSA 55.63, QED 0.22
Compound (SMILES): O=C(O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: IQGHPUPMOUUHPP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 by HxBPyne probe-based competitive activity based protein profiling assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 363.39, ALogP 1.95, HBA 4, HBD 3, PSA 120.77, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)OCC(=O)c3ccccc3)ccc21
InChIKey: ZQZUYCOCZVCTIC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.4, ALogP 2.05, HBA 5, HBD 0, PSA 80.75, QED 0.6
Compound (SMILES): O=C1NC(=O)C(CCc2ccncc2)(C2CCCCC2)C(=O)N1
InChIKey: RLJYCZREXIWYAI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.37, ALogP 1.95, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1
InChIKey: VVMRGJMCVMMCMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.4, ALogP 2.53, HBA 6, HBD 2, PSA 93.21, QED 0.85
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC)C1
InChIKey: WJHMSNNJLVHLAU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 396.45, ALogP 2.58, HBA 8, HBD 0, PSA 105.41, QED 0.69
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1
InChIKey: AQWLITYTSYRLNQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.48, ALogP 4.04, HBA 5, HBD 0, PSA 36.69, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(-c3nnc(S)o3)cc12
InChIKey: YNKDEHKXKOAEBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.4, ALogP 3.73, HBA 7, HBD 1, PSA 56.74, QED 0.57
Compound (SMILES): Oc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1
InChIKey: UMPJRGAFFRSXRX-MHWRWJLKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.39, ALogP 4.93, HBA 4, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2ccncc2)CN1C(C)=O
InChIKey: DYBBHRRDRJTRSU-RYUDHWBXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 291.31, ALogP -0.03, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2cnccn2)CN1C(C)=O
InChIKey: FBMGHEDUGHGPQZ-ONGXEEELSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 292.3, ALogP -0.63, HBA 6, HBD 1, PSA 101.49, QED 0.74
Compound (SMILES): O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: NGNALWDRPKNJGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)cc1
InChIKey: NTDYFAGLZXGFDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 4.09, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1OC
InChIKey: WHKSEHKYYXHCTA-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 272.3, ALogP 3.29, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): COc1ccc(/C=C/c2cccc(F)c2)cc1OC
InChIKey: UJIRQJMAFCLRDU-VOTSOKGWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 258.29, ALogP 4.01, HBA 2, HBD 0, PSA 18.46, QED 0.77
Compound (SMILES): C/C(=C\c1cc(O)cc(O)c1)c1ccc(O)cc1
InChIKey: VGFHSGPMFRAPBJ-UXBLZVDNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 242.27, ALogP 3.36, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): C/C(=C\c1cc(O)cc(O)c1)c1cccc(F)c1
InChIKey: WZXLSMRCLDEQJR-BJMVGYQFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 244.26, ALogP 3.8, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): COc1ccc(/C=C(/c2cc(OC)cc(OC)c2)C(F)(F)F)cc1
InChIKey: VDSXWZYHKXJDEQ-IUXPMGMMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 338.33, ALogP 4.82, HBA 3, HBD 0, PSA 27.69, QED 0.73
Compound (SMILES): CCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CNPDNWPUIFRSSB-LTLCPEALSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 903.18, ALogP 2.61, HBA 11, HBD 7, PSA 244.35, QED 0.05
Compound (SMILES): CCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RHAGEQSMXZMAPU-MQDBWYGVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 931.23, ALogP 3.39, HBA 11, HBD 7, PSA 244.35, QED 0.05