lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: QVZCXCJXTMIDME-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 604.7, ALogP 3.54, HBA 12, HBD 0, PSA 114.46, QED 0.21
Compound (SMILES): CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC2(CCCCC2)CC(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1
InChIKey: IOZCZLXUKNIFAS-VZYFELKUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vivo antidiuretic V2-antagonistic activity was measured as changes in urine flow in water-loaded rats and is expressed as the negative logarithm of the ''effective dose divided by the estimated volume of distribution (67 mL/kg)
Measurement: Kd ~ 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1108.36
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: CMVGBWLMQPTUQG-XPQVHIEFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: In vivo antidiuretic V2-antagonistic activity was measured as changes in urine flow in water-loaded rats and is expressed as the negative logarithm of the ''effective dose divided by the estimated volume of distribution (67 mL/kg)
Measurement: Kd ~ 1000 nM (pChEMBL 6)
Descriptors: MW 1257.51
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccn1
InChIKey: WEVSHWPVGKQWOF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 596.45, ALogP 2.85, HBA 7, HBD 3, PSA 163.2, QED 0.27
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: SGZPDQDNNJQFNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 453.29, ALogP 4.71, HBA 5, HBD 0, PSA 73.58, QED 0.57
Compound (SMILES): Cc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2Cl)s1
InChIKey: JUABTCYRJQJDMB-LCUIJRPUSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 487.98, ALogP 4.54, HBA 7, HBD 1, PSA 101.71, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)cn2S(=O)(=O)c1ccccc1
InChIKey: BNEKZVNOMCFDII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.5, ALogP 2.76, HBA 6, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1cccs1
InChIKey: YKDBMBISKSKBIS-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 601.49, ALogP 3.52, HBA 7, HBD 3, PSA 150.31, QED 0.27
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCN(CC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: MMDSGIVIWHELNX-VVAXDPKNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 543.04, ALogP 4.74, HBA 5, HBD 2, PSA 124.87, QED 0.3
Compound (SMILES): CC(=N)NCCCCCC(N)C(=O)O
InChIKey: CQIZIZXOTXHJNR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.27, ALogP 0.55, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCOCC2)cc1
InChIKey: HXDJHYKSRHALMQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.59, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccnc3)cc21
InChIKey: QTDLLLAIQZMFFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 259.27, ALogP 2.75, HBA 4, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccn3)cc21
InChIKey: RYKZFLNYPLAFIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.27, ALogP 2.75, HBA 4, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccs3)cc21
InChIKey: YXVYRMDNIFLLPI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.31, ALogP 3.42, HBA 4, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CCNC(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: OUHAZUDWFABOKW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 323.44, ALogP 2.43, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(C(F)(F)C(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: QEUGQIRULPHEGN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.4, ALogP 5.47, HBA 5, HBD 0, PSA 73.58, QED 0.46
Compound (SMILES): NC(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: OCGMVUHAWZTSIE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 295.39, ALogP 1.78, HBA 3, HBD 2, PSA 58.36, QED 0.9
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C(=O)c1ccccc1
InChIKey: HYHFPMWIIOXTBM-JLHYYAGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 249.27, ALogP 2.91, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCOC(=O)/C(C#N)=C1/C(=O)Nc2ccccc21
InChIKey: USFZCQWVLYCKDS-PKNBQFBNSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 242.23, ALogP 1.48, HBA 4, HBD 1, PSA 79.19, QED 0.48
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: RLATZNIHDCUZGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.43, ALogP 3.3, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): N#C/C(C(N)=O)=C1\C(=O)Nc2ccccc21
InChIKey: SNPYAXJHMCQQFO-VQHVLOKHSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 213.2, ALogP 0.4, HBA 3, HBD 2, PSA 95.98, QED 0.52
Compound (SMILES): Cc1nnc2c(c1Cc1ccccc1)C(=O)c1ccccc1-2
InChIKey: CMZFQPKVPCNZGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 3.59, HBA 3, HBD 0, PSA 42.85, QED 0.57
Compound (SMILES): CN1CCN(C2=Nc3ccc(O)cc3Sc3ccccc32)CC1
InChIKey: DZFBRBNGGYVEGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 325.44, ALogP 3.18, HBA 5, HBD 1, PSA 39.07, QED 0.81
Compound (SMILES): Cc1cc(=O)c(Oc2ccc([N+](=O)[O-])cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: ZFAKGXCOCAOOIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.4, ALogP 3.72, HBA 7, HBD 0, PSA 116.72, QED 0.47
Compound (SMILES): Cc1cc(=O)c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: CUTHJLRURVNRGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.4, ALogP 4.7, HBA 4, HBD 0, PSA 64.35, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccccc1Cl
InChIKey: CJTNSRUSBFDSOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.91, ALogP 3.64, HBA 5, HBD 0, PSA 51.54, QED 0.64
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: KFKKFCVUQZXZEI-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 613.45, ALogP 3.6, HBA 6, HBD 3, PSA 150.31, QED 0.26
Compound (SMILES): O=C(O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: SJHWRZBMMCDJDX-NSOVKSMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 659.54, ALogP 5.05, HBA 6, HBD 4, PSA 159.1, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1-c1cccnc1
InChIKey: JAKAHTATZJQAHM-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.34, ALogP 4.06, HBA 4, HBD 2, PSA 70.42, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1-c1cccs1
InChIKey: GEPLWPIXSCGFIM-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.39, ALogP 4.72, HBA 4, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CON(C)C(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: VFCHNFWPAVMKTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 302.42, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCCCc1cc2ccccc2c(OCCN(C)C)n1
InChIKey: XNMYNYSCEJBRPZ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 272.39, ALogP 3.52, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(C(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: BGHFCHXCWWBAAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.4, ALogP 4.83, HBA 5, HBD 0, PSA 73.58, QED 0.6
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(I)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: QPUYEECFJJKBFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.3, ALogP 4.42, HBA 5, HBD 0, PSA 73.58, QED 0.52
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Br)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: IFAPESKQRSIUFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.3, ALogP 4.57, HBA 5, HBD 0, PSA 73.58, QED 0.6
Compound (SMILES): CC(C)OC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: NGJWCZYRIKMKEP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: VNLZTPINKMHMPX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(F)c(F)c3)cc21
InChIKey: VKCMZHTZEXHSJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.26, ALogP 3.63, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): Cc1cc(=O)c(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: RVXUQYKMAOJXAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.85, ALogP 4.34, HBA 4, HBD 0, PSA 64.35, QED 0.68
Compound (SMILES): CCCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2C(=O)O)s1
InChIKey: ZAIISFDTYSSCOP-DQSJHHFOSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.59, ALogP 4.23, HBA 8, HBD 2, PSA 139.01, QED 0.31
Compound (SMILES): Cc1cc(=O)c(-c2ccccc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: ZGQDYDMRFRTLDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.39, ALogP 3.82, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): CCCCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2Cl)s1
InChIKey: HOOCSKXJUWSNQR-OHYPFYFLSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.06, ALogP 5.58, HBA 7, HBD 1, PSA 101.71, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1cccs1
InChIKey: IPAXTAWQPQEGJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 364.49, ALogP 3.05, HBA 6, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): Cn1c(CCNS(=O)(=O)c2ccc(F)cc2)ccc1/C(=C\CCCC(=O)O)c1cccnc1
InChIKey: PWJROBCGVCOUEB-HCDFXORVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.55, ALogP 3.77, HBA 5, HBD 2, PSA 101.29, QED 0.41
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)N2CCOCC2)N3C)cc1
InChIKey: SAGKYUWOOFCCBT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 328.46, ALogP 2.42, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCN(CC)C(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: VWDKIWRYOHFUPV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 314.47, ALogP 3.43, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(O)CCc1cc2c(nn1)-c1ccccc1C2=O
InChIKey: ZQIMENBTGRRMJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 254.25, ALogP 1.71, HBA 4, HBD 1, PSA 80.15, QED 0.77
Compound (SMILES): CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
InChIKey: CMHHMUWAYWTMGS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 2.95, HBA 5, HBD 1, PSA 64.79, QED 0.41
Compound (SMILES): CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
InChIKey: HQFWVSGBVLEQGA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.45, ALogP 3.72, HBA 4, HBD 1, PSA 55.56, QED 0.38
Compound (SMILES): CC(=N)NCCCC[C@@H](N)C(=O)O
InChIKey: ONYFNWIHJBLQKE-SSDOTTSWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): Cc1cccc(OC(=O)C2C(c3ccc(Cl)cc3)CC3CCC2N3C)c1
InChIKey: DCCIBUPSLSMHHL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 9.37 nM (pChEMBL 8.029999732971191)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIKey: UAORFCGRZIGNCI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 224.26, ALogP 1.63, HBA 4, HBD 2, PSA 75.4, QED 0.59
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccc(I)cc1)C(c1ccc(Cl)cc1)C2
InChIKey: HHFCQDPEAJBFHI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 481.76, ALogP 5.12, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CC(C)(C)NCC2C)cc1
InChIKey: HAILLLUQXQOSOC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 423.6, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): Cc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2C(=O)O)s1
InChIKey: DSRNXYISJHZKHH-QPLCGJKRSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of binding of [125I]All at the angiotensin II type 1 receptor (AT1 receptor) in rat liver membranes
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 497.54, ALogP 3.59, HBA 8, HBD 2, PSA 139.01, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CC(C)NCC2(C)C)cc1
InChIKey: YLSDZONXUSTQQM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.6, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: IRVKXZUMTITJIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.53, ALogP 3.51, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VGPQHQDBSBJSAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.84, ALogP 5.46, HBA 3, HBD 2, PSA 51.37, QED 0.44
Compound (SMILES): O=C1NC(C(=O)O)CCCCCCC1CS
InChIKey: MWNHNWDDMZYRSH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 245.34, ALogP 1.46, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCNCc2coc(-c3cc4ccccc4o3)n2)CC1
InChIKey: JCBILKVEETVNCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 432.52, ALogP 4.01, HBA 7, HBD 1, PSA 66.91, QED 0.42
Compound (SMILES): CC(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
InChIKey: GUSIRVISUKPQFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 360.44, ALogP 4.25, HBA 5, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(C2CCCCC2)n1
InChIKey: XMZFMGPJSAQYLZ-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.42, ALogP 3.08, HBA 5, HBD 2, PSA 76.72, QED 0.91
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1
InChIKey: YITSBGUNCGEFBD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 629.8, ALogP 6.61, HBA 8, HBD 1, PSA 93.48, QED 0.1
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1
InChIKey: NSHKRWLPXPEHTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 615.77, ALogP 6.22, HBA 8, HBD 1, PSA 93.48, QED 0.12
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCN2CCOCC2)c1
InChIKey: HZBWHMWKDXVMMX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 601.74, ALogP 5.83, HBA 8, HBD 1, PSA 93.48, QED 0.13
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(-c3ccccc3)cc2)c1
InChIKey: RCYBYSAMEBZDEK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 404.51, ALogP 4.97, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(c1)CCN2Cc1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: BLQKVVSYQJRJSW-PFXBLUCKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against on calpain in C6 glial cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.57, ALogP 2.62, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1sc3ccccc3c21
InChIKey: JJQPROAZGIYDBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.38, ALogP 4.57, HBA 3, HBD 2, PSA 61.96, QED 0.4
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QKYPFBUZQDJQHX-DQMJNTIXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 492, ALogP 5.38, HBA 6, HBD 1, PSA 85.08, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(CCl)cs1
InChIKey: NBUKMHXINQOFDI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 190.66, ALogP 1.84, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: RAIIKBZUVAKIAR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was evaluated for its binding affinity towards human Endothelin A receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 534.68, ALogP 6, HBA 6, HBD 1, PSA 104.87, QED 0.36
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3C(F)(F)F)cc21
InChIKey: VXJLVIAZPBJLGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.28, ALogP 4.37, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)nnc2c1C(=O)c1ccccc1-2
InChIKey: QNADDYICQIFASQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3[N+](=O)[O-])cc21
InChIKey: OHLLSBNOXCQCPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 80100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 303.28, ALogP 3.26, HBA 5, HBD 0, PSA 85.99, QED 0.42
Compound (SMILES): O=C1c2ccccc2-c2cnc(-c3ccccc3)nc21
InChIKey: ZPFBYRRSJUZGJP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B from rat brain mitochondria
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCn3c(cc4ccccc43)C2=O)CC1
InChIKey: BUVJSGDYMDZIDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.57, ALogP 3.71, HBA 5, HBD 0, PSA 40.95, QED 0.53
Compound (SMILES): O=P(O)(O)C(O)(C[n+]1cc[nH]c1)P(=O)(O)O
InChIKey: OVARJRDCUIDTGY-UHFFFAOYSA-O
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 273.1, ALogP -1.7, HBA 3, HBD 6, PSA 154.96, QED 0.28
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1O
InChIKey: OWESLNUTAHNAGR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against Dihydrofolate reductase enzyme purified from Plasmodium berghei.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 3, PSA 116.51, QED 0.78
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: BOXAYSWQFMJSDX-OEOAZWSVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.05, ALogP 5.42, HBA 5, HBD 1, PSA 91.75, QED 0.46
Compound (SMILES): CC1(C)NC(=O)N(C[C@@H]2CC[C@H](Sc3ccc(-c4ccc(Cl)cc4)cc3)[C@H]2C(=O)O)C1=O
InChIKey: DRINIAFHXKEERM-VDGAXYAQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 472.99, ALogP 4.91, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): O=C1CCCc2nnc(-c3ccccc3)cc21
InChIKey: ZVINFTUPZUDNAA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A from rat brain mitochondria
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 224.26, ALogP 2.66, HBA 3, HBD 0, PSA 42.85, QED 0.75
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Cl)cc3)cc21
InChIKey: JFJICFFERUCIOU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3Cl)cc21
InChIKey: RWYGXPUJCNREAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3F)cc21
InChIKey: QIEZASIQHPITIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 276.27, ALogP 3.49, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nc(-c3ccccc3)ncc21
InChIKey: UZQPJOLRURURSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A from rat brain mitochondria
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AXIUEWMOHLWPSR-MZBJOSPHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 520.05, ALogP 6.06, HBA 4, HBD 1, PSA 74.68, QED 0.37
Compound (SMILES): O=C1NC(O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: PLHXPQPLYRWYLK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 327.34, ALogP 3.69, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1
InChIKey: XRSKAWJXBDACRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B catalytic domain expressed in baculovirus infected sf9 cells using cAMP as substrate
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 341.37, ALogP 4.8, HBA 4, HBD 0, PSA 68.92, QED 0.39
Compound (SMILES): COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: HXQRIHGYIOARQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 288.31, ALogP 3.36, HBA 4, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: YRGWQUSTRJHRQE-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 640.71, ALogP 6.44, HBA 8, HBD 3, PSA 113.44, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccccc3C(F)(F)F)cs2)cc1
InChIKey: LJHFZRFLGDYKHF-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-1 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21
InChIKey: KJRCGYXGPCNOKZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.27, ALogP 3.49, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): Nc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: JNUZPBDZFSAFNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 273.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.87, QED 0.54
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(O)cc3)cc21
InChIKey: NPDCPMSDPKIAFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.28, ALogP 3.06, HBA 4, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3O)cc21
InChIKey: JJLVJJOBVRHBKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 274.28, ALogP 3.06, HBA 4, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCO)cc12
InChIKey: CZPLTTWZQPLXMQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in NIH3T3 cells membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 262.31, ALogP 1.22, HBA 3, HBD 3, PSA 74.35, QED 0.73
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc([N+](=O)[O-])cc3)cc21
InChIKey: GCMBFNZCNIURJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.28, ALogP 3.26, HBA 5, HBD 0, PSA 85.99, QED 0.42
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: YVJNUKASPHWWHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 303.28, ALogP 3.26, HBA 5, HBD 0, PSA 85.99, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)O
InChIKey: LMZKZNPWWIWFRK-XQOKKZIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 712.85, ALogP 0.12, HBA 9, HBD 9, PSA 249.28, QED 0.09
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ZHUJMSMQIPIPTF-IBURTVSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 2 affinity against the receptor site model site 2(mu2)
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 569.66, ALogP 0.23, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CC(=O)N1CCC(=C2c3cc(Cl)ccc3CCc3cccnc32)CC1
InChIKey: HKOAZVBUNRGWIO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.86, ALogP 4.28, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4ccoc34)c2c1
InChIKey: WNRBGXHMJJCVAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 352.41, ALogP 4.65, HBA 3, HBD 2, PSA 50.19, QED 0.45
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cc(Cl)cc4[nH]cnc34)c2c1
InChIKey: WHXNJTORMHZUJH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 386.86, ALogP 4.44, HBA 3, HBD 3, PSA 65.73, QED 0.39
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O
InChIKey: OGDLYBQGTPBSRO-ZISJZQMRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 714.82, ALogP -1.21, HBA 10, HBD 9, PSA 260.72, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ZZMBQSFEUXQYEQ-MYHRABSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 698.82, ALogP -0.27, HBA 9, HBD 9, PSA 249.28, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: WJEFCEUSQYDJIF-XEAMQDCRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 700.79, ALogP -1.55, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(F)cc3F)cs2)cc1
InChIKey: XWAXZZKYNRSMJU-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-1 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 592.69, ALogP 5.82, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCCN2CCOCC2)c1
InChIKey: GJGXTGDTRQMKRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 643.82, ALogP 7, HBA 8, HBD 1, PSA 93.48, QED 0.09
Compound (SMILES): CSc1nc(N)nc(NC2Cc3ccccc3C2)n1
InChIKey: LQBFAKHAMFCXMQ-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.36, ALogP 1.75, HBA 6, HBD 2, PSA 76.72, QED 0.83
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(F)c3F)cs2)cc1
InChIKey: ZLVDGVNOJUFGPG-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-1 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 592.69, ALogP 5.82, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PUZQCAIXBLYSBU-ROFXEPAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.5, ALogP 0.43, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)cs1
InChIKey: IGEMDIAQXSOCKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.38, ALogP 0.93, HBA 6, HBD 2, PSA 114.53, QED 0.87
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3OCC4)c2c1
InChIKey: QNXOAZXGMPAAMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 354.43, ALogP 3.84, HBA 3, HBD 2, PSA 46.28, QED 0.6
Compound (SMILES): Nc1nc(NCCCc2c(O)cc(Cl)cc2Cl)nc(NC2Cc3ccccc3C2)n1
InChIKey: SSIGKQGZOJLDLR-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 445.35, ALogP 4.09, HBA 7, HBD 4, PSA 108.98, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PKSODCLCMBUCPW-LVNBQDLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21
InChIKey: ORLUBUYLVCUFDE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53