lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCC)OP(=O)(O)CCCc1ccccc1
InChIKey: NEIVDWDBIVCGCM-ZLPBPMGLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.75, ALogP 5.75, HBA 5, HBD 4, PSA 124.96, QED 0.12
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1
InChIKey: MIHZWSQPXITQHW-NYMHPOLGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.77, ALogP 6.14, HBA 5, HBD 4, PSA 124.96, QED 0.11
Compound (SMILES): Cc1cc(C)cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c1
InChIKey: AHGKFZKBVGBMPT-HXOBKFHXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 5812 nM (pChEMBL 5.239999771118164)
Descriptors: MW 396.49, ALogP 3.27, HBA 4, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O
InChIKey: GOWUYJZGNHYGEC-SZNDQCEHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: VBPVZEMPZISXMF-WMLDXEAASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 413.5, ALogP 0.44, HBA 7, HBD 2, PSA 108.41, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1
InChIKey: FLOLVFLAXFXKBU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.55, ALogP 5.15, HBA 4, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KJBQTISDZZFFDE-LAUBAEHRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.54, ALogP 2.6, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC)OP(=O)(O)CCCc1ccccc1
InChIKey: NEIVDWDBIVCGCM-KHUDPXOFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.75, ALogP 5.75, HBA 5, HBD 4, PSA 124.96, QED 0.12
Compound (SMILES): CCC(=O)N(CCCCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1
InChIKey: ZZQJYQGXZYPGPW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO (2 nM ) from opioid receptor mu 1 in human brain
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.65, ALogP 3.76, HBA 3, HBD 3, PSA 85.45, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-UROBEHEXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1527.81
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: CHCOTWNQXXEITG-SWLSCSKDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.44, ALogP -0.34, HBA 7, HBD 2, PSA 108.41, QED 0.53
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: QUBHUQVCFZIJRF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)CC(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: FMYMFUHWQBEETO-IPELMVKDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 471.58, ALogP 1.03, HBA 7, HBD 4, PSA 145.27, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)C(=O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: BGDARAHTNRWTGV-FXAWDEMLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.56, ALogP 1.41, HBA 7, HBD 2, PSA 129.14, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of human TASK3 expressed in CHO cells by Inside-out macro-patches based electrophysiology assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 500.55, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): OCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: CLVLPTHZLQBGKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 180 mins by solid scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 309.41, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(c2ccccc2)CC1
InChIKey: XOBUAHLUTFRWNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-LBPRGKRZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CNC(=O)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: VLGURNLPQGCFIS-JOYOIKCWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.4, ALogP -0.74, HBA 6, HBD 4, PSA 137.07, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: DBQMOWPZVCVWBP-CBWRAPNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1555.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-YAUXYEBKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1527.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)CSSC1(C)C
InChIKey: AVXIGOUSBQQJBP-YEUVXTHWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1555.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-JWYNWKQLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1640.97
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: UKCAJRRGLXHDRO-QKIWMXRMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1640.97
Compound (SMILES): O=Cc1c[nH]c2ccccc12
InChIKey: OLNJUISKUQQNIM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 145.16, ALogP 1.98, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): OCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GUMKVHJWYPTYLU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.46, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3)CC1)=CCC2
InChIKey: GFPSKAXAVWQUOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): COc1cccc2c1CCCC2CCN1CCN(c2ccccc2)CC1
InChIKey: JAVQDOJQALZLNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spiroperidol as radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 350.51, ALogP 4.33, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: IIDUBAKXXSWORH-OXJNMPFZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.5, ALogP 2.35, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)OP(=O)(O)CCCc1ccccc1
InChIKey: MPIMSIROJYQCNO-DTBHQADXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.69, ALogP 4.97, HBA 5, HBD 4, PSA 124.96, QED 0.16
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccccc12
InChIKey: ISZWRZGKEWQACU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: SESDSMKBCYCQSU-WMLDXEAASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.5, ALogP 1.21, HBA 6, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): CS(=O)(=O)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: DZVJLUYVLJYLGY-BLLLJJGKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.5, ALogP 0.06, HBA 8, HBD 3, PSA 155, QED 0.39
Compound (SMILES): c1ccc(C2CCN(Cc3ccn(-c4ccccc4)c3)CC2)cc1
InChIKey: UTWBPURYALKZBN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from human Dopamine receptor D4
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 316.45, ALogP 4.86, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCCc1ccccc1
InChIKey: RVYNNDMCHVSLAJ-LDAZMUTJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.8, ALogP 6.53, HBA 5, HBD 4, PSA 124.96, QED 0.09
Compound (SMILES): CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1
InChIKey: MIHZWSQPXITQHW-XHDJHXHHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.77, ALogP 6.14, HBA 5, HBD 4, PSA 124.96, QED 0.11
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: TVQJPTVBALUGFW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from human Dopamine receptor D4
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 400.44, ALogP 4.98, HBA 3, HBD 1, PSA 28.4, QED 0.67
Compound (SMILES): CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ZAFVVQFOQPAICY-SHYMYUJTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.72, ALogP 6.26, HBA 6, HBD 3, PSA 105.09, QED 0.19
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ITNSNSYBFZWVPE-OXJNMPFZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.51, ALogP 2.21, HBA 6, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(O)CC(C)C
InChIKey: IGATXWPIMVWZBU-KCCLQJLHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.69, ALogP 5.6, HBA 5, HBD 4, PSA 116.09, QED 0.19
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2ccn(-c3ccccc3)c2)C1
InChIKey: LYPHIBLOFUSFAM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from human Dopamine receptor D4
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 314.43, ALogP 4.77, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): c1ccc(-n2ccc(CN3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: GPHWCCPBYXWRBX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM 09151 from human Dopamine receptor D4
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N)C[C@@H]2C(=O)NO)cc1
InChIKey: UHNNTTJWQVSHSC-GZMMTYOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 315.35, ALogP -0.71, HBA 6, HBD 3, PSA 121.96, QED 0.5
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)C(C)CC2(C)C
InChIKey: UWSDSQVGPVPJRF-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: In vitro binding affinity for Retinoic acid receptor RAR alpha
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.42, ALogP 4.94, HBA 3, HBD 1, PSA 63.33, QED 0.85
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)CCC2(C)C
InChIKey: SOHWQOITYAGDRG-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: In vitro binding affinity for Retinoic acid receptor RAR alpha
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.4, ALogP 4.7, HBA 3, HBD 1, PSA 63.33, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-BQLCFHTJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for Human Melanocortin 4 receptor expressed in L-cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1570.8
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1)C(C)C
InChIKey: SHPKRKFYFPWCTG-DZUOILHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 582.76, ALogP 5.85, HBA 5, HBD 4, PSA 124.96, QED 0.11
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIKey: SVELIFIDZRDCNX-WVPWFCJLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibition of bovine cathepsin D.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 622.83, ALogP 7.18, HBA 6, HBD 3, PSA 113.96, QED 0.09
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: RILFWDKQYPJIOQ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 12040 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.53, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C3=CC(=O)CC(C)(C)C3)C2)cc1
InChIKey: YIBBIHFIGIUYMS-XLTVJXRZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 560.7, ALogP 4.35, HBA 7, HBD 2, PSA 118.18, QED 0.28
Compound (SMILES): NCCCC1(CCCN)CCc2cccc(O)c2C1
InChIKey: YMYPUTRJEDYPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor human cloned receptors in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 262.4, ALogP 2.35, HBA 3, HBD 3, PSA 72.27, QED 0.74
Compound (SMILES): C=CCOc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: MJJPSHCMTYJCDM-PXAZEXFGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.37, ALogP 1.64, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NGILBKZKRQUURV-SWLSCSKDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.48, ALogP 0.01, HBA 7, HBD 2, PSA 136.56, QED 0.35
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QXMQRADDQYZCBO-SMDDNHRTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.45, ALogP -0.38, HBA 7, HBD 2, PSA 136.56, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(CN(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: USDXNKHVSWSQKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 499.66, ALogP 4.48, HBA 6, HBD 2, PSA 82.08, QED 0.34
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccccc2)C1=O
InChIKey: GDUSADXUOJTTQS-YGRLFVJLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 262.31, ALogP 1.07, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: TWPPWHMOPIWZMY-XJKSGUPXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.51, ALogP 0.4, HBA 7, HBD 2, PSA 136.56, QED 0.25
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Sc4ccccc43)cnc2n1
InChIKey: VMOVOUMHZIMENS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Rat liver
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.44, ALogP 3.39, HBA 8, HBD 2, PSA 106.84, QED 0.55
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4CCc4ccccc43)cnc2n1
InChIKey: QQZVNNFURYIWAD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.43, ALogP 3.02, HBA 7, HBD 2, PSA 106.84, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Oc4ccccc43)cnc2n1
InChIKey: KPLPHRUKUJCKFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Rat liver
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.38, ALogP 3.03, HBA 8, HBD 2, PSA 116.07, QED 0.56
Compound (SMILES): O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: XGQXZQMZRZTGMF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity was measured against plasmin.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 418.43, ALogP 1.65, HBA 7, HBD 1, PSA 119.08, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Cc4ccccc43)cnc2n1
InChIKey: VMBSXLVZCRYQJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Rat liver
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.4, ALogP 2.83, HBA 7, HBD 2, PSA 106.84, QED 0.57
Compound (SMILES): Nc1nc(N)c2nc(CN(c3ccccc3)c3ccccc3)cnc2n1
InChIKey: WVNIWFAZVBLXHS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Rat liver
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.39, ALogP 2.92, HBA 7, HBD 2, PSA 106.84, QED 0.59
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: ZJGWOFFIHTYMCZ-IAGONARPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.46, ALogP 1.45, HBA 10, HBD 8, PSA 227.16, QED 0.11
Compound (SMILES): NCCc1cccc(O)c1
InChIKey: GHFGJTVYMNRGBY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: WDXFBHIKHUGEOU-AYKLPDECSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 490.52, ALogP 2.82, HBA 8, HBD 6, PSA 186.7, QED 0.12
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: KVIXQTKOWBEGMT-XOBNHNQQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.49, ALogP 2.43, HBA 8, HBD 6, PSA 186.7, QED 0.13
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: XHDRIPWTMPMRTA-BEQMOXJMSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 462.46, ALogP 2.04, HBA 8, HBD 6, PSA 186.7, QED 0.14
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c1
InChIKey: GMDJBNDWRYPPBA-VGENTYGXSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 510.51, ALogP 2.96, HBA 8, HBD 6, PSA 186.7, QED 0.15
Compound (SMILES): N[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-ZQGRQUNCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): C1COC(C2CN3CCC2CC3)C1
InChIKey: NNROOISLPANLCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncnc(O)c2c1)C(=O)NO)C(C)(C)C
InChIKey: GPENKXZRTRUYOG-BPQIPLTHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.63, ALogP 0.43, HBA 9, HBD 6, PSA 199.71, QED 0.18
Compound (SMILES): CC(C)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: BQXWWDVKJFOOSA-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding against human adenosine A1 receptor
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 385.42, ALogP 0.98, HBA 9, HBD 3, PSA 128.54, QED 0.59
Compound (SMILES): c1ccc2c(c1)CC(C1CN3CCC1CC3)O2
InChIKey: BFKVAWMWDMHLEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 229.32, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: KTPQCLNOFMRFDQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QFESFPVBIJPECI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.62, ALogP 4.85, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZUADVYNSAVMKLJ-CUICDERCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 859.04, ALogP -0.93, HBA 10, HBD 13, PSA 347.14, QED 0.03
Compound (SMILES): S=C(NCc1ccccc1)Nc1nccs1
InChIKey: PDHMEDMWKUZUAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.36, ALogP 2.63, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1
InChIKey: VLSJGDUOMYWSIU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.78, ALogP 3.92, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2
InChIKey: XGXOSJSGDNPEEF-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Affinity Biochemical interaction: (radioligand binding assay, inhibition of [3H]cAMP or [3H]cGMP cleavage) EUB0002534a PDE4C
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 397.44, ALogP 2.16, HBA 5, HBD 2, PSA 100.68, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: DJQJEICJRBFEOV-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 471.6, ALogP 2.14, HBA 6, HBD 5, PSA 132.45, QED 0.27
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIKey: LGNJLNMJHWXSGQ-BEQMOXJMSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.45, ALogP 1.69, HBA 8, HBD 4, PSA 169.12, QED 0.3
Compound (SMILES): C1=C(c2cc3ccccc3s2)C2CCN1CC2
InChIKey: SFSDXYWNODMHCY-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.36, ALogP 3.97, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2cccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)O)cc3)c2)cc1)C(=O)O
InChIKey: LMKKIEZOWSKCSP-TXCJTKGJSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor delta (hPPARdelta)
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 622.71, ALogP 5.72, HBA 6, HBD 2, PSA 111.52, QED 0.2
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: WBNNGLSTECFJOB-VJKJWSEFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor delta (hPPARdelta)
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 678.82, ALogP 8.38, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)Nc3ccc(N4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)cc3)cc12
InChIKey: LYNZLARMPRESRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 609.73, ALogP 3.4, HBA 7, HBD 5, PSA 154.73, QED 0.15
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCC(C4CCN(C(=O)COc5ccc6[nH]cc(CCN)c6c5)CC4)CC3)cc12
InChIKey: SQMSKBYHTUAWDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 600.76, ALogP 3.59, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIKey: LTZUJPUCWXJTSU-VPVJOJIASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor delta (hPPARdelta)
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.41, ALogP 3.71, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccccc3COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: UKDMXDZZUXNXAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O
InChIKey: XZFRIPGNUQRGPI-WLPVIMDJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.5, ALogP 4.07, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)NCCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: WKSNOTTUESOCSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 506.61, ALogP 1.73, HBA 6, HBD 6, PSA 160.28, QED 0.14
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccn3)CC2)c1
InChIKey: RMGWJLOIEDIFJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: LLGZHXKYLRDRCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: Ki = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.04, ALogP 5.11, HBA 4, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3cccc(COc4ccc5[nH]cc(CCN)c5c4)c3)cc12
InChIKey: IXZIKHGSPUFXTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): N#CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: KQVOKKPXXIWBKQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver membranes measured after 120 mins by liquid scintillation counting method
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.42, ALogP 3.64, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: KKDGSWZZEGKXRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.58, ALogP 4.67, HBA 4, HBD 4, PSA 102.08, QED 0.23
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCCNS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)NCCCCCCOc5ccc6[nH]cc(CCN)c6c5)cc4)cc3)cc12
InChIKey: GEUIMYGOMQGWKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 829.1, ALogP 7.15, HBA 8, HBD 6, PSA 194.42, QED 0.03
Compound (SMILES): NCCc1c[nH]c2ccc(OCCNC(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: RMBLRCQXPCPHMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 435.53, ALogP 2.23, HBA 5, HBD 5, PSA 131.18, QED 0.23
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: BNMIOTKQNUSAEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 518.62, ALogP 1.78, HBA 6, HBD 4, PSA 142.7, QED 0.25
Compound (SMILES): Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QRJJEGAJXVEBNE-HKOYGPOVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.13, ALogP 6.12, HBA 4, HBD 0, PSA 39.41, QED 0.35
Compound (SMILES): C/C(=C\c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-JLHYYAGUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: In vitro binding affinity for Retinoid X receptor RXR gamma
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: IARLQHYKUDROPT-GDNFTRMYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transactivation of human Peroxisome proliferator activated receptor delta (hPPARdelta)
Measurement: EC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 416.52, ALogP 5.87, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: NHCDZDYMLCAHIV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.37, ALogP 4.39, HBA 3, HBD 1, PSA 63.33, QED 0.89
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JEAQLWJWPZGRJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 of rat striatal membranes using [3H]- raclopride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484, ALogP 4.7, HBA 4, HBD 0, PSA 43.86, QED 0.31
Compound (SMILES): NCCc1c[nH]c2ccc(OCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: SFOKJRGOEMIKRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.48, ALogP 3.11, HBA 4, HBD 4, PSA 102.08, QED 0.34
Compound (SMILES): NCCc1c[nH]c2ccc(OCc3ccc(COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
InChIKey: IFTLFEAARDEHJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.57, ALogP 4.81, HBA 4, HBD 4, PSA 102.08, QED 0.24
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2ccccc12
InChIKey: ZZLQHXCRRMUGQJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced cell growth treated for every 2 days for 4 days by hemocytometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: CCYRVZGWDNSBAQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIKey: XUSDUSKCHYLHLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.57, ALogP 2.41, HBA 5, HBD 6, PSA 143.21, QED 0.18
Compound (SMILES): NCCc1c[nH]c2ccc(OCCN3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12
InChIKey: GFOYUJCBRJCYDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine 1B receptor expressed in CHO-K1 cells
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 504.64, ALogP 2.25, HBA 6, HBD 4, PSA 125.63, QED 0.25